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IBS-ZINC02394438

 MMsINC code: MMs01849679
Type: Neutral
Formula: C24H24N4O2
SMILES:   O(C(=O)c1c2nc3c(nc2n(c1N)C1CCCCC1)cccc3)Cc1ccccc1
InChI:   InChI=1/C24H24N4O2/c25-22-20(24(29)30-15-16-9-3-1-4-10-16)21-23(28(22)17-11-5-2-6-12-17)27-19-14-8-7-13-18(19)26-21/h1,3-4,7-10,13-14,17H,2,5-6,11-12,15,25H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -6.19932  SlogP: 5.3908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960609  Sterimol/B1: 2.36989  Sterimol/B2: 4.32687  Sterimol/B3: 6.12082
  Sterimol/B4: 9.80227  Sterimol/L: 16.1567 
 
 Surface and Volume Properties
  Accessible surface: 699.709  Positive charged surface: 430.791  Negative charged surface: 268.917  Volume: 388.25
  Hydrophobic surface: 587.593  Hydrophilic surface: 112.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.