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ENAMINE-ZINC03313922

 MMsINC code: MMs01365693
Type: Neutral
Formula: C20H20N4O4
SMILES:   O=C1NC(C(C(=O)Nc2cc([N+](=O)[O-])ccc2)C(N1)=C)c1ccc(cc1)CC
InChI:   InChI=1/C20H20N4O4/c1-3-13-7-9-14(10-8-13)18-17(12(2)21-20(26)23-18)19(25)22-15-5-4-6-16(11-15)24(27)28/h4-11,17-18H,2-3H2,1H3,(H,22,25)(H2,21,23,26)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.404 g/mol  logS: -5.61513  SlogP: 3.37517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.189143  Sterimol/B1: 3.78577  Sterimol/B2: 4.87652  Sterimol/B3: 5.93373
  Sterimol/B4: 6.36734  Sterimol/L: 14.0255 
 
 Surface and Volume Properties
  Accessible surface: 613.221  Positive charged surface: 332.665  Negative charged surface: 280.556  Volume: 350.5
  Hydrophobic surface: 362.758  Hydrophilic surface: 250.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.