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ASINEX-ZINC01351633

 MMsINC code: MMs00243118
Type: Neutral
Formula: C19H20N4O2
SMILES:   O=C1CC(CC(Nc2ccccc2NC(=O)c2nccnc2)=C1)(C)C
InChI:   InChI=1/C19H20N4O2/c1-19(2)10-13(9-14(24)11-19)22-15-5-3-4-6-16(15)23-18(25)17-12-20-7-8-21-17/h3-9,12,22H,10-11H2,1-2H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -2.83558  SlogP: 3.4138  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0841614  Sterimol/B1: 2.81342  Sterimol/B2: 3.2471  Sterimol/B3: 5.48024
  Sterimol/B4: 8.57284  Sterimol/L: 15.6821 
 
 Surface and Volume Properties
  Accessible surface: 588.742  Positive charged surface: 396.931  Negative charged surface: 191.811  Volume: 321.125
  Hydrophobic surface: 432.62  Hydrophilic surface: 156.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.