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ASINEX-ZINC01340224

 MMsINC code: MMs00239553
Type: Neutral
Formula: C25H24N4O2
SMILES:   O=C1NC(=Nc2c1cccc2)CN(CCc1ccccc1)C(=O)NCc1ccccc1
InChI:   InChI=1/C25H24N4O2/c30-24-21-13-7-8-14-22(21)27-23(28-24)18-29(16-15-19-9-3-1-4-10-19)25(31)26-17-20-11-5-2-6-12-20/h1-14H,15-18H2,(H,26,31)(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -5.69652  SlogP: 4.18087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191991  Sterimol/B1: 2.8894  Sterimol/B2: 3.0797  Sterimol/B3: 6.36819
  Sterimol/B4: 10.3235  Sterimol/L: 16.4227 
 
 Surface and Volume Properties
  Accessible surface: 714.299  Positive charged surface: 414.293  Negative charged surface: 300.006  Volume: 406.625
  Hydrophobic surface: 604.275  Hydrophilic surface: 110.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.