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PHARMEK-ZINC01275803
MMsINC code: MMs02620438
Type:
Tautomer
Formula:
C
2
6
H
2
6
N
4
O
5
SMILES:
OC1=NC(=O)C(\C=N/C(Cc2c3c([nH]c2)cccc3)C(OC(C)C)=O)C(=O)N1c1
ccccc1C
InChI:
InChI=1/C26H26N4O5/c1-15(2)35-25(33)21(12-17-13-27-20-10-6-5-9-18(17)20)28-14-19-23(31)29-26(34)30(24(19)32)22-11-7-4-8-16(22)3/h4-11,13-15,19,21,27H,12H2,1-3H3,(H,29,31,34)/b28-14+/t19-,21+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=3.10481e+08 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 474.517 g/mol
logS: -5.38983
SlogP: 3.51339
Reactive groups: 0
Topological Properties
Globularity: 0.104107
Sterimol/B1: 2.36904
Sterimol/B2: 6.10585
Sterimol/B3: 6.42739
Sterimol/B4: 6.99519
Sterimol/L: 18.7434
Surface and Volume Properties
Accessible surface: 747.65
Positive charged surface: 458.96
Negative charged surface: 285.899
Volume: 446.125
Hydrophobic surface: 528.321
Hydrophilic surface: 219.329
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
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
search links for this molecule:
Parent related molecule:
MMs02620435
PHARMEK-ZINC01275803