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ENAMINE-ZINC06640350

 MMsINC code: MMs01688966
Type: Neutral
Formula: C20H24N4O4
SMILES:   O=C(Nc1ccc([N+](=O)[O-])cc1)C(N(CC(=O)Nc1c(cccc1C)C)C)C
InChI:   InChI=1/C20H24N4O4/c1-13-6-5-7-14(2)19(13)22-18(25)12-23(4)15(3)20(26)21-16-8-10-17(11-9-16)24(27)28/h5-11,15H,12H2,1-4H3,(H,21,26)(H,22,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.436 g/mol  logS: -4.91967  SlogP: 3.10914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495942  Sterimol/B1: 2.96576  Sterimol/B2: 3.75177  Sterimol/B3: 3.99431
  Sterimol/B4: 7.16937  Sterimol/L: 18.2162 
 
 Surface and Volume Properties
  Accessible surface: 652.697  Positive charged surface: 376.889  Negative charged surface: 275.807  Volume: 367.25
  Hydrophobic surface: 492.728  Hydrophilic surface: 159.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.