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CHEMBRIDGE-ZINC04954669

 MMsINC code: MMs00814668
Type: Neutral
Formula: C13H17ClN2O
SMILES:   Clc1cc(ccc1)C(=O)NCCN1CCCC1
InChI:   InChI=1/C13H17ClN2O/c14-12-5-3-4-11(10-12)13(17)15-6-9-16-7-1-2-8-16/h3-5,10H,1-2,6-9H2,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.745 g/mol  logS: -2.71557  SlogP: 2.1656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310122  Sterimol/B1: 3.07304  Sterimol/B2: 3.08283  Sterimol/B3: 3.13265
  Sterimol/B4: 5.93449  Sterimol/L: 15.6436 
 
 Surface and Volume Properties
  Accessible surface: 496.686  Positive charged surface: 307.679  Negative charged surface: 189.007  Volume: 244.75
  Hydrophobic surface: 450.63  Hydrophilic surface: 46.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00814669
CHEMBRIDGE-ZINC04954669