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ASINEX-ZINC04386753

 MMsINC code: MMs00331414
Type: Neutral
Formula: C21H20N4O2
SMILES:   O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cc(NC(=O)C1CC1)cc2)C1CC1
InChI:   InChI=1/C21H20N4O2/c26-20(13-1-2-13)22-15-7-5-12(6-8-15)19-24-17-10-9-16(11-18(17)25-19)23-21(27)14-3-4-14/h5-11,13-14H,1-4H2,(H,22,26)(H,23,27)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.417 g/mol  logS: -5.51214  SlogP: 3.9269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124423  Sterimol/B1: 2.72471  Sterimol/B2: 3.22694  Sterimol/B3: 3.30765
  Sterimol/B4: 5.99465  Sterimol/L: 23.0503 
 
 Surface and Volume Properties
  Accessible surface: 663.885  Positive charged surface: 408.421  Negative charged surface: 255.465  Volume: 347.75
  Hydrophobic surface: 461.887  Hydrophilic surface: 201.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.