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ENAMINE-ZINC03383156

 MMsINC code: MMs01408382
Type: Neutral
Formula: C23H20N4O2
SMILES:   O(C)c1ccc(cc1)CNC(=O)c1ccc(Nc2ncnc3c2cccc3)cc1
InChI:   InChI=1/C23H20N4O2/c1-29-19-12-6-16(7-13-19)14-24-23(28)17-8-10-18(11-9-17)27-22-20-4-2-3-5-21(20)25-15-26-22/h2-13,15H,14H2,1H3,(H,24,28)(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.439 g/mol  logS: -6.03041  SlogP: 4.5784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246029  Sterimol/B1: 2.56293  Sterimol/B2: 3.51244  Sterimol/B3: 4.16486
  Sterimol/B4: 7.24088  Sterimol/L: 21.7709 
 
 Surface and Volume Properties
  Accessible surface: 679.789  Positive charged surface: 428.024  Negative charged surface: 246.643  Volume: 370.375
  Hydrophobic surface: 549.531  Hydrophilic surface: 130.258
 
 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.