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ANALYTICONDISCOVERY-ZINC04201097
MMsINC code: MMs00029757
Type:
Neutral
Formula:
C
2
9
H
3
4
N
6
O
5
SMILES:
O(C)c1cc(NC(=O)NC2CCN(C(=O)C=C(C)C)C2C(=O)NC(Cc2c3c([nH]c2)c
ccc3)C(=O)N)ccc1
InChI:
InChI=1/C29H34N6O5/c1-17(2)13-25(36)35-12-11-23(34-29(39)32-19-7-6-8-20(15-19)40-3)26(35)28(38)33-24(27(30)37)14-18-16-31-22-10-5-4-9-21(18)22/h4-10,13,15-16,23-24,26,31H,11-12,14H2,1-3H3,(H2,30,37)(H,33,38)(H2,32,34,39)/t23-,24+,26-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=124.746 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 546.628 g/mol
logS: -5.62319
SlogP: 2.44647
Reactive groups: 0
Topological Properties
Globularity: 0.119998
Sterimol/B1: 3.7027
Sterimol/B2: 4.03841
Sterimol/B3: 5.9811
Sterimol/B4: 9.05472
Sterimol/L: 19.3758
Surface and Volume Properties
Accessible surface: 848.307
Positive charged surface: 564.209
Negative charged surface: 280.53
Volume: 522.875
Hydrophobic surface: 656.651
Hydrophilic surface: 191.656
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 3
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.