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ANALYTICONDISCOVERY-ZINC03839160
MMsINC code: MMs00026420
Type:
Neutral
Formula:
C
2
4
H
3
0
N
6
O
4
SMILES:
O=C(N1CCC(NC(=O)NCC=C)C1C(=O)NC(Cc1ccccc1)C(=O)N)c1n(ccc1)C
InChI:
InChI=1/C24H30N6O4/c1-3-12-26-24(34)28-17-11-14-30(23(33)19-10-7-13-29(19)2)20(17)22(32)27-18(21(25)31)15-16-8-5-4-6-9-16/h3-10,13,17-18,20H,1,11-12,14-15H2,2H3,(H2,25,31)(H,27,32)(H2,26,28,34)/t17-,18+,20-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=90.2754 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 466.542 g/mol
logS: -3.0563
SlogP: 0.66537
Reactive groups: 1
Topological Properties
Globularity: 0.109764
Sterimol/B1: 2.43676
Sterimol/B2: 6.20145
Sterimol/B3: 6.36633
Sterimol/B4: 7.19104
Sterimol/L: 17.9501
Surface and Volume Properties
Accessible surface: 731.985
Positive charged surface: 468.595
Negative charged surface: 263.389
Volume: 446.375
Hydrophobic surface: 476.23
Hydrophilic surface: 255.755
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 3
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.