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CHEMBRIDGE-ZINC02585088

 MMsINC code: MMs00712529
Type: Neutral
Formula: C13H17ClN2O
SMILES:   Clc1ccccc1CNC(=O)C1CCNCC1
InChI:   InChI=1/C13H17ClN2O/c14-12-4-2-1-3-11(12)9-16-13(17)10-5-7-15-8-6-10/h1-4,10,15H,5-9H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.745 g/mol  logS: -2.3411  SlogP: 2.2222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929822  Sterimol/B1: 2.87856  Sterimol/B2: 3.11615  Sterimol/B3: 4.50112
  Sterimol/B4: 5.27497  Sterimol/L: 14.4405 
 
 Surface and Volume Properties
  Accessible surface: 480.537  Positive charged surface: 308.763  Negative charged surface: 171.774  Volume: 243.5
  Hydrophobic surface: 414.438  Hydrophilic surface: 66.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00712530
CHEMBRIDGE-ZINC02585088