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CHEMBRIDGE-ZINC01227702

 MMsINC code: MMs00691374
Type: Neutral
Formula: C19H22ClN3O4
SMILES:   Clc1ccc(N2CCN(CC2)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1
InChI:   InChI=1/C19H22ClN3O4/c1-26-18-11-14(17(23(24)25)12-19(18)27-2)13-21-7-9-22(10-8-21)16-5-3-15(20)4-6-16/h3-6,11-12H,7-10,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.855 g/mol  logS: -4.7522  SlogP: 3.854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136504  Sterimol/B1: 2.40402  Sterimol/B2: 3.66298  Sterimol/B3: 5.13814
  Sterimol/B4: 8.85363  Sterimol/L: 18.1055 
 
 Surface and Volume Properties
  Accessible surface: 633.911  Positive charged surface: 411.802  Negative charged surface: 222.109  Volume: 353.375
  Hydrophobic surface: 536.767  Hydrophilic surface: 97.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00691375
CHEMBRIDGE-ZINC01227702