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ANALYTICONDISCOVERY-ZINC03838723
MMsINC code: MMs00026133
Type:
Neutral
Formula:
C
2
6
H
3
4
N
4
O
5
SMILES:
O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)C)C(=O)C1CCCCC1)Cc1c2c([nH]c1
)cccc2)C
InChI:
InChI=1/C26H34N4O5/c1-17(31)29-12-13-30(25(33)18-8-4-3-5-9-18)23(16-29)24(32)28-22(26(34)35-2)14-19-15-27-21-11-7-6-10-20(19)21/h6-7,10-11,15,18,22-23,27H,3-5,8-9,12-14,16H2,1-2H3,(H,28,32)/t22-,23+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=147.276 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 482.581 g/mol
logS: -4.43443
SlogP: 2.00777
Reactive groups: 0
Topological Properties
Globularity: 0.0878373
Sterimol/B1: 2.41154
Sterimol/B2: 3.92918
Sterimol/B3: 4.30833
Sterimol/B4: 13.5409
Sterimol/L: 18.0028
Surface and Volume Properties
Accessible surface: 773.456
Positive charged surface: 559.059
Negative charged surface: 210.393
Volume: 465.875
Hydrophobic surface: 649.914
Hydrophilic surface: 123.542
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 2
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.