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ASINEX-ZINC01359985

 MMsINC code: MMs00245938
Type: Neutral
Formula: C25H24N4O2
SMILES:   O=C1NC(=Nc2c1cccc2)CN(CCc1ccccc1)C(=O)Nc1ccccc1C
InChI:   InChI=1/C25H24N4O2/c1-18-9-5-7-13-21(18)27-25(31)29(16-15-19-10-3-2-4-11-19)17-23-26-22-14-8-6-12-20(22)24(30)28-23/h2-14H,15-17H2,1H3,(H,27,31)(H,26,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -5.91295  SlogP: 4.54519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22511  Sterimol/B1: 2.39409  Sterimol/B2: 3.54958  Sterimol/B3: 7.01168
  Sterimol/B4: 10.2902  Sterimol/L: 15.9658 
 
 Surface and Volume Properties
  Accessible surface: 713.185  Positive charged surface: 414.738  Negative charged surface: 298.447  Volume: 404.625
  Hydrophobic surface: 619.58  Hydrophilic surface: 93.605
 
 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.