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PUBCHEM-ZINC06523800

 MMsINC code: MMs03781854
Type: Neutral
Formula: C13H17ClN2
SMILES:   Clc1ncc(cc1)C1C2N(C(C1)CCC2)C
InChI:   InChI=1/C13H17ClN2/c1-16-10-3-2-4-12(16)11(7-10)9-5-6-13(14)15-8-9/h5-6,8,10-12H,2-4,7H2,1H3/t10-,11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.746 g/mol  logS: -2.08453  SlogP: 3.0752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265965  Sterimol/B1: 2.46542  Sterimol/B2: 3.33148  Sterimol/B3: 4.39827
  Sterimol/B4: 5.46981  Sterimol/L: 13.2251 
 
 Surface and Volume Properties
  Accessible surface: 419.758  Positive charged surface: 276.684  Negative charged surface: 143.074  Volume: 228.25
  Hydrophobic surface: 395.155  Hydrophilic surface: 24.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03781855
PUBCHEM-ZINC06523800