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PUBCHEM-ZINC01456777

 MMsINC code: MMs02807811
Type: Neutral
Formula: C18H25ClN2O
SMILES:   Clc1cc(ccc1)C(=O)N1CCN(CC1)C1CCCCC1C
InChI:   InChI=1/C18H25ClN2O/c1-14-5-2-3-8-17(14)20-9-11-21(12-10-20)18(22)15-6-4-7-16(19)13-15/h4,6-7,13-14,17H,2-3,5,8-12H2,1H3/t14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.864 g/mol  logS: -3.87895  SlogP: 3.6765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157454  Sterimol/B1: 2.15608  Sterimol/B2: 4.09368  Sterimol/B3: 5.77415
  Sterimol/B4: 6.31546  Sterimol/L: 14.7108 
 
 Surface and Volume Properties
  Accessible surface: 557.23  Positive charged surface: 358.281  Negative charged surface: 198.949  Volume: 318.625
  Hydrophobic surface: 505.719  Hydrophilic surface: 51.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02807812
PUBCHEM-ZINC01456777