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ASINEX-ZINC01461582

 MMsINC code: MMs00254946
Type: Neutral
Formula: C20H22N4O2
SMILES:   O=C1N=C(NC(C1)C(=O)Nc1ccc(cc1)C)Nc1ccc(cc1)CC
InChI:   InChI=1/C20H22N4O2/c1-3-14-6-10-16(11-7-14)22-20-23-17(12-18(25)24-20)19(26)21-15-8-4-13(2)5-9-15/h4-11,17H,3,12H2,1-2H3,(H,21,26)(H2,22,23,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -5.40052  SlogP: 2.85249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310919  Sterimol/B1: 2.33334  Sterimol/B2: 4.29248  Sterimol/B3: 4.6453
  Sterimol/B4: 4.90776  Sterimol/L: 21.7467 
 
 Surface and Volume Properties
  Accessible surface: 651.314  Positive charged surface: 401.727  Negative charged surface: 249.587  Volume: 343.125
  Hydrophobic surface: 495.693  Hydrophilic surface: 155.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.