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PUBCHEM-ZINC03724664

 MMsINC code: MMs03057540
Type: Neutral
Formula: C14H21ClN2O
SMILES:   Clc1cc(C(N2CCNCC2)C)c(OCC)cc1
InChI:   InChI=1/C14H21ClN2O/c1-3-18-14-5-4-12(15)10-13(14)11(2)17-8-6-16-7-9-17/h4-5,10-11,16H,3,6-9H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.788 g/mol  logS: -2.6112  SlogP: 2.8004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147902  Sterimol/B1: 2.07725  Sterimol/B2: 3.20552  Sterimol/B3: 4.84037
  Sterimol/B4: 8.78142  Sterimol/L: 13.301 
 
 Surface and Volume Properties
  Accessible surface: 504.114  Positive charged surface: 352.267  Negative charged surface: 151.848  Volume: 267.75
  Hydrophobic surface: 430.042  Hydrophilic surface: 74.072
 
 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


MMs03057541
PUBCHEM-ZINC03724664