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ENAMINE-ZINC04895860

 MMsINC code: MMs01562910
Type: Neutral
Formula: C20H21N3O5
SMILES:   O1c2cc(NC(=O)c3cc([N+](=O)[O-])c(N4CC(CCC4)C)cc3)ccc2OC1
InChI:   InChI=1/C20H21N3O5/c1-13-3-2-8-22(11-13)16-6-4-14(9-17(16)23(25)26)20(24)21-15-5-7-18-19(10-15)28-12-27-18/h4-7,9-10,13H,2-3,8,11-12H2,1H3,(H,21,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=159.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.404 g/mol  logS: -4.98353  SlogP: 3.8121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575131  Sterimol/B1: 2.29766  Sterimol/B2: 3.56469  Sterimol/B3: 6.21302
  Sterimol/B4: 6.21951  Sterimol/L: 19.3773 
 
 Surface and Volume Properties
  Accessible surface: 630.909  Positive charged surface: 396.143  Negative charged surface: 234.766  Volume: 346.625
  Hydrophobic surface: 443.733  Hydrophilic surface: 187.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.