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ASINEX-ZINC06674762

 MMsINC code: MMs00442067
Type: Neutral
Formula: C25H25N3O2
SMILES:   O1CC2C(N(N(C2)C(=O)c2cc(N(C)C)ccc2)c2ccccc2)c2c1cccc2
InChI:   InChI=1/C25H25N3O2/c1-26(2)21-12-8-9-18(15-21)25(29)27-16-19-17-30-23-14-7-6-13-22(23)24(19)28(27)20-10-4-3-5-11-20/h3-15,19,24H,16-17H2,1-2H3/t19-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -5.14145  SlogP: 4.4754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151766  Sterimol/B1: 4.03798  Sterimol/B2: 4.90679  Sterimol/B3: 5.60738
  Sterimol/B4: 6.43303  Sterimol/L: 16.2094 
 
 Surface and Volume Properties
  Accessible surface: 657.002  Positive charged surface: 459.292  Negative charged surface: 197.71  Volume: 394.375
  Hydrophobic surface: 630.482  Hydrophilic surface: 26.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.