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CHEMBRIDGE-ZINC01227576

 MMsINC code: MMs00691305
Type: Neutral
Formula: C19H22ClN3O4
SMILES:   Clc1cc(N2CCN(CC2)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])ccc1
InChI:   InChI=1/C19H22ClN3O4/c1-26-18-10-14(17(23(24)25)12-19(18)27-2)13-21-6-8-22(9-7-21)16-5-3-4-15(20)11-16/h3-5,10-12H,6-9,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.331 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: 0.134256  Sterimol/B1: 2.32562  Sterimol/B2: 4.06284  Sterimol/B3: 4.61046
  Sterimol/B4: 8.79187  Sterimol/L: 17.0418 
 
 Surface and Volume Properties
  Accessible surface: 628.363  Positive charged surface: 406.301  Negative charged surface: 222.062  Volume: 352.625
  Hydrophobic surface: 534.096  Hydrophilic surface: 94.267
 
 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


MMs00691306
CHEMBRIDGE-ZINC01227576