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MAYBRIDGE-ZINC00130890

 MMsINC code: MMs02137271
Type: Neutral
Formula: C15H15ClN2O2
SMILES:   Clc1ccccc1-c1noc(C)c1C=1OCC(N=1)(C)C
InChI:   InChI=1/C15H15ClN2O2/c1-9-12(14-17-15(2,3)8-19-14)13(18-20-9)10-6-4-5-7-11(10)16/h4-7H,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.75 g/mol  logS: -4.75385  SlogP: 3.85882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140754  Sterimol/B1: 2.41789  Sterimol/B2: 3.16874  Sterimol/B3: 4.20812
  Sterimol/B4: 8.45742  Sterimol/L: 12.1426 
 
 Surface and Volume Properties
  Accessible surface: 496.167  Positive charged surface: 262.528  Negative charged surface: 233.639  Volume: 269.75
  Hydrophobic surface: 425.108  Hydrophilic surface: 71.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.