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PUBCHEM-ZINC05763955

 MMsINC code: MMs03377347
Type: Neutral
Formula: C14H18ClN
SMILES:   Clc1ccc(cc1)C1CC(NC1C)C1CC1
InChI:   InChI=1/C14H18ClN/c1-9-13(8-14(16-9)11-2-3-11)10-4-6-12(15)7-5-10/h4-7,9,11,13-14,16H,2-3,8H2,1H3/t9-,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.758 g/mol  logS: -3.10223  SlogP: 3.584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143317  Sterimol/B1: 2.26758  Sterimol/B2: 2.82285  Sterimol/B3: 4.9243
  Sterimol/B4: 4.96619  Sterimol/L: 14.2463 
 
 Surface and Volume Properties
  Accessible surface: 463.434  Positive charged surface: 278.274  Negative charged surface: 185.16  Volume: 242.375
  Hydrophobic surface: 387.112  Hydrophilic surface: 76.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03377348
PUBCHEM-ZINC05763955