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ASINEX-ZINC02395426

 MMsINC code: MMs00270828
Type: Neutral
Formula: C24H21N5O
SMILES:   O=C1CC(Cc2nc(ncc12)Nc1nc(c2c(n1)cc(cc2)C)C)c1ccccc1
InChI:   InChI=1/C24H21N5O/c1-14-8-9-18-15(2)26-24(28-20(18)10-14)29-23-25-13-19-21(27-23)11-17(12-22(19)30)16-6-4-3-5-7-16/h3-10,13,17H,11-12H2,1-2H3,(H,25,26,27,28,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.466 g/mol  logS: -6.87594  SlogP: 4.69291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209738  Sterimol/B1: 2.41044  Sterimol/B2: 3.69865  Sterimol/B3: 3.77765
  Sterimol/B4: 7.31636  Sterimol/L: 21.5966 
 
 Surface and Volume Properties
  Accessible surface: 673.369  Positive charged surface: 425.147  Negative charged surface: 242.911  Volume: 379
  Hydrophobic surface: 545.969  Hydrophilic surface: 127.4
 
 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.