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ENAMINE-ZINC03460759

 MMsINC code: MMs01457040
Type: Neutral
Formula: C20H20N4O4
SMILES:   O=C1N(CC(=O)Nc2ccc(NC(=O)C)cc2)C(=O)NC1(C)c1ccccc1
InChI:   InChI=1/C20H20N4O4/c1-13(25)21-15-8-10-16(11-9-15)22-17(26)12-24-18(27)20(2,23-19(24)28)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,21,25)(H,22,26)(H,23,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.404 g/mol  logS: -4.33548  SlogP: 2.3622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060123  Sterimol/B1: 3.01988  Sterimol/B2: 3.23545  Sterimol/B3: 5.46897
  Sterimol/B4: 5.95068  Sterimol/L: 20.6734 
 
 Surface and Volume Properties
  Accessible surface: 642.286  Positive charged surface: 380.858  Negative charged surface: 261.428  Volume: 349.75
  Hydrophobic surface: 451.018  Hydrophilic surface: 191.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.