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PUBCHEM-ZINC01456778

 MMsINC code: MMs02807813
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7229 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: 0.0808941  Sterimol/B1: 2.77656  Sterimol/B2: 3.66896  Sterimol/B3: 4.77546
  Sterimol/B4: 5.53802  Sterimol/L: 15.8158 
 
 Surface and Volume Properties
  Accessible surface: 552.372  Positive charged surface: 352.571  Negative charged surface: 199.801  Volume: 316.25
  Hydrophobic surface: 501.323  Hydrophilic surface: 51.049
 
 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


MMs02807814
PUBCHEM-ZINC01456778