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PUBCHEM-ZINC03106286

 MMsINC code: MMs02994778
Type: Neutral
Formula: C15H17ClN2O2
SMILES:   Clc1cc(C(=O)N2CCN(CC2)C)c(OCC#C)cc1
InChI:   InChI=1/C15H17ClN2O2/c1-3-10-20-14-5-4-12(16)11-13(14)15(19)18-8-6-17(2)7-9-18/h1,4-5,11H,6-10H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.766 g/mol  logS: -3.17507  SlogP: 1.73961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141843  Sterimol/B1: 2.19656  Sterimol/B2: 5.23424  Sterimol/B3: 6.29679
  Sterimol/B4: 7.38804  Sterimol/L: 12.7823 
 
 Surface and Volume Properties
  Accessible surface: 540.621  Positive charged surface: 326.856  Negative charged surface: 213.765  Volume: 278.375
  Hydrophobic surface: 480.234  Hydrophilic surface: 60.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02994779
PUBCHEM-ZINC03106286