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ENAMINE-ZINC04218344

 MMsINC code: MMs01535274
Type: Neutral
Formula: C12H17ClN2
SMILES:   Clc1ccc(cc1)CN1CCC(N)CC1
InChI:   InChI=1/C12H17ClN2/c13-11-3-1-10(2-4-11)9-15-7-5-12(14)6-8-15/h1-4,12H,5-9,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.735 g/mol  logS: -2.23436  SlogP: 2.5295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136617  Sterimol/B1: 2.35957  Sterimol/B2: 3.31502  Sterimol/B3: 4.53976
  Sterimol/B4: 4.59177  Sterimol/L: 13.8992 
 
 Surface and Volume Properties
  Accessible surface: 444.654  Positive charged surface: 287.721  Negative charged surface: 156.933  Volume: 224.375
  Hydrophobic surface: 378.217  Hydrophilic surface: 66.437
 
 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


MMs01535275
ENAMINE-ZINC04218344