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PUBCHEM-ZINC00251656

 MMsINC code: MMs02645654
Type: Neutral
Formula: C14H17ClN2
SMILES:   Clc1nc2c(cc1CNC(CC)C)cccc2
InChI:   InChI=1/C14H17ClN2/c1-3-10(2)16-9-12-8-11-6-4-5-7-13(11)17-14(12)15/h4-8,10,16H,3,9H2,1-2H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.757 g/mol  logS: -3.61566  SlogP: 4.0427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460569  Sterimol/B1: 2.86777  Sterimol/B2: 2.92386  Sterimol/B3: 3.71225
  Sterimol/B4: 5.83274  Sterimol/L: 14.4005 
 
 Surface and Volume Properties
  Accessible surface: 478.115  Positive charged surface: 275.156  Negative charged surface: 197.566  Volume: 249.5
  Hydrophobic surface: 397.406  Hydrophilic surface: 80.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02645655
PUBCHEM-ZINC00251656