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CHEMBRIDGE-ZINC04842230

MMsINC code: MMs00799517

Type: Neutral
Formula: C15H15ClN2O2
SMILES:   Clc1ccc(OC(C(=O)Nc2ccncc2)C)cc1C
InChI:   InChI=1/C15H15ClN2O2/c1-10-9-13(3-4-14(10)16)20-11(2)15(19)18-12-5-7-17-8-6-12/h3-9,11H,1-2H3,(H,17,18,19)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.1225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.75 g/mol  logS: -3.39552  SlogP: 3.44942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572703  Sterimol/B1: 2.12291  Sterimol/B2: 2.71564  Sterimol/B3: 4.48678
  Sterimol/B4: 6.4482  Sterimol/L: 16.6618 
 
 Surface and Volume Properties
  Accessible surface: 531.058  Positive charged surface: 310.433  Negative charged surface: 220.626  Volume: 271.375
  Hydrophobic surface: 452.89  Hydrophilic surface: 78.168
 
 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.