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CHEMBRIDGE-ZINC04700847

 MMsINC code: MMs00777898
Type: Neutral
Formula: C18H25ClN2O
SMILES:   Clc1cc(ccc1)C(=O)N1CCN(CC1)C1CCC(CC1)C
InChI:   InChI=1/C18H25ClN2O/c1-14-5-7-17(8-6-14)20-9-11-21(12-10-20)18(22)15-3-2-4-16(19)13-15/h2-4,13-14,17H,5-12H2,1H3/t14-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1393 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: 0.109665  Sterimol/B1: 3.05812  Sterimol/B2: 3.33552  Sterimol/B3: 4.84823
  Sterimol/B4: 5.6179  Sterimol/L: 15.7445 
 
 Surface and Volume Properties
  Accessible surface: 562.424  Positive charged surface: 362.44  Negative charged surface: 199.984  Volume: 316.625
  Hydrophobic surface: 508.466  Hydrophilic surface: 53.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00777899
CHEMBRIDGE-ZINC04700847