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PUBCHEM-ZINC02001663

 MMsINC code: MMs02843751
Type: Neutral
Formula: C12H18ClN
SMILES:   ClCCN(Cc1ccccc1C)CC
InChI:   InChI=1/C12H18ClN/c1-3-14(9-8-13)10-12-7-5-4-6-11(12)2/h4-7H,3,8-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.736 g/mol  logS: -2.82274  SlogP: 3.32212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.208257  Sterimol/B1: 2.67675  Sterimol/B2: 3.25126  Sterimol/B3: 3.97108
  Sterimol/B4: 7.60575  Sterimol/L: 11.3879 
 
 Surface and Volume Properties
  Accessible surface: 433.993  Positive charged surface: 260.337  Negative charged surface: 173.656  Volume: 223.5
  Hydrophobic surface: 335.457  Hydrophilic surface: 98.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02843752
PUBCHEM-ZINC02001663