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CHEMBRIDGE-ZINC04703428

 MMsINC code: MMs00778806
Type: Neutral
Formula: C18H25ClN2O
SMILES:   Clc1cc(ccc1)C(=O)N1CCC(N2CC(CCC2)C)CC1
InChI:   InChI=1/C18H25ClN2O/c1-14-4-3-9-21(13-14)17-7-10-20(11-8-17)18(22)15-5-2-6-16(19)12-15/h2,5-6,12,14,17H,3-4,7-11,13H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.864 g/mol  logS: -3.5655  SlogP: 3.6765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735201  Sterimol/B1: 2.25373  Sterimol/B2: 3.66114  Sterimol/B3: 4.16577
  Sterimol/B4: 7.39044  Sterimol/L: 15.4983 
 
 Surface and Volume Properties
  Accessible surface: 571.649  Positive charged surface: 375.284  Negative charged surface: 196.365  Volume: 316
  Hydrophobic surface: 516.839  Hydrophilic surface: 54.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00778807
CHEMBRIDGE-ZINC04703428