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PUBCHEM-ZINC05603562

 MMsINC code: MMs03321608
Type: Neutral
Formula: C20H20N4O5
SMILES:   O=C1NC(CC1)C(=O)NC(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C20H20N4O5/c25-18-11-10-16(22-18)19(26)23-17(12-13-4-2-1-3-5-13)20(27)21-14-6-8-15(9-7-14)24(28)29/h1-9,16-17H,10-12H2,(H,21,27)(H,22,25)(H,23,26)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.403 g/mol  logS: -4.78424  SlogP: 1.53937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379897  Sterimol/B1: 2.52966  Sterimol/B2: 3.14135  Sterimol/B3: 3.54415
  Sterimol/B4: 9.01915  Sterimol/L: 18.627 
 
 Surface and Volume Properties
  Accessible surface: 638.29  Positive charged surface: 337.812  Negative charged surface: 300.478  Volume: 356.125
  Hydrophobic surface: 438.755  Hydrophilic surface: 199.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.