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ASINEX-ZINC04973586

 MMsINC code: MMs00419085
Type: Neutral
Formula: C25H23N3O2
SMILES:   O(C)c1cc(ccc1)C1CC(=O)C2=C(Nc3c(NC2c2cccnc2)cccc3)C1
InChI:   InChI=1/C25H23N3O2/c1-30-19-8-4-6-16(12-19)18-13-22-24(23(29)14-18)25(17-7-5-11-26-15-17)28-21-10-3-2-9-20(21)27-22/h2-12,15,18,25,27-28H,13-14H2,1H3/t18-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -4.2157  SlogP: 5.1652  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157827  Sterimol/B1: 3.02117  Sterimol/B2: 5.07619  Sterimol/B3: 5.77623
  Sterimol/B4: 5.95094  Sterimol/L: 16.3341 
 
 Surface and Volume Properties
  Accessible surface: 641.537  Positive charged surface: 457.601  Negative charged surface: 183.936  Volume: 385.5
  Hydrophobic surface: 545.865  Hydrophilic surface: 95.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.