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ASINEX-ZINC02380990

MMsINC code: MMs00270628

Type: Neutral
Formula: C24H21N5O
SMILES:   O=C1CC(Cc2nc(ncc12)Nc1nc(c2c(n1)c(ccc2)C)C)c1ccccc1
InChI:   InChI=1/C24H21N5O/c1-14-7-6-10-18-15(2)26-24(28-22(14)18)29-23-25-13-19-20(27-23)11-17(12-21(19)30)16-8-4-3-5-9-16/h3-10,13,17H,11-12H2,1-2H3,(H,25,26,27,28,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.6339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.466 g/mol  logS: -6.56249  SlogP: 4.69291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229577  Sterimol/B1: 1.969  Sterimol/B2: 3.67112  Sterimol/B3: 3.80473
  Sterimol/B4: 8.4306  Sterimol/L: 20.7477 
 
 Surface and Volume Properties
  Accessible surface: 663.634  Positive charged surface: 425.711  Negative charged surface: 232.613  Volume: 380.375
  Hydrophobic surface: 548.421  Hydrophilic surface: 115.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.