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PUBCHEM-ZINC02034225

 MMsINC code: MMs02860532
Type: Neutral
Formula: C13H15ClN2O
SMILES:   Clc1ccc(cc1)-c1noc(c1)CCN(C)C
InChI:   InChI=1/C13H15ClN2O/c1-16(2)8-7-12-9-13(15-17-12)10-3-5-11(14)6-4-10/h3-6,9H,7-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.729 g/mol  logS: -3.24654  SlogP: 3.09907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041016  Sterimol/B1: 2.4297  Sterimol/B2: 2.5536  Sterimol/B3: 4.14612
  Sterimol/B4: 5.08964  Sterimol/L: 16.699 
 
 Surface and Volume Properties
  Accessible surface: 491.086  Positive charged surface: 296.905  Negative charged surface: 194.181  Volume: 242.125
  Hydrophobic surface: 458.631  Hydrophilic surface: 32.455
 
 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


MMs02860533
PUBCHEM-ZINC02034225