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ASINEX-ZINC04859960

 MMsINC code: MMs00387011
Type: Neutral
Formula: C23H23N5O2
SMILES:   O(C)c1cc2nc(N3CCN(CC3)C(=O)Nc3ccc(cc3)C)c(cc2cc1)C#N
InChI:   InChI=1/C23H23N5O2/c1-16-3-6-19(7-4-16)25-23(29)28-11-9-27(10-12-28)22-18(15-24)13-17-5-8-20(30-2)14-21(17)26-22/h3-8,13-14H,9-12H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.47 g/mol  logS: -4.96782  SlogP: 3.7776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441501  Sterimol/B1: 3.82437  Sterimol/B2: 4.11023  Sterimol/B3: 4.3102
  Sterimol/B4: 8.52435  Sterimol/L: 20.5843 
 
 Surface and Volume Properties
  Accessible surface: 703.578  Positive charged surface: 471.569  Negative charged surface: 226.592  Volume: 386.75
  Hydrophobic surface: 570.116  Hydrophilic surface: 133.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.