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CHEMBRIDGE-ZINC04133692

 MMsINC code: MMs00762628
Type: Neutral
Formula: C18H25ClN2O
SMILES:   Clc1cc(ccc1)C(=O)N1CCN(CC1)C1CC(CCC1)C
InChI:   InChI=1/C18H25ClN2O/c1-14-4-2-7-17(12-14)20-8-10-21(11-9-20)18(22)15-5-3-6-16(19)13-15/h3,5-6,13-14,17H,2,4,7-12H2,1H3/t14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.864 g/mol  logS: -4.1924  SlogP: 3.6765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810643  Sterimol/B1: 2.22089  Sterimol/B2: 3.76309  Sterimol/B3: 5.19768
  Sterimol/B4: 5.67386  Sterimol/L: 15.8081 
 
 Surface and Volume Properties
  Accessible surface: 566.425  Positive charged surface: 366.094  Negative charged surface: 200.332  Volume: 315.625
  Hydrophobic surface: 514.842  Hydrophilic surface: 51.583
 
 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


MMs00762629
CHEMBRIDGE-ZINC04133692