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ASINEX-ZINC04133645

 MMsINC code: MMs00309336
Type: Neutral
Formula: C18H23ClN2O
SMILES:   Clc1cc(ccc1)C(=O)N1CCN(CC1)CC1CCC=CC1
InChI:   InChI=1/C18H23ClN2O/c19-17-8-4-7-16(13-17)18(22)21-11-9-20(10-12-21)14-15-5-2-1-3-6-15/h1-2,4,7-8,13,15H,3,5-6,9-12,14H2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.848 g/mol  logS: -3.21609  SlogP: 3.4541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694312  Sterimol/B1: 2.55545  Sterimol/B2: 3.52192  Sterimol/B3: 3.62948
  Sterimol/B4: 5.75572  Sterimol/L: 17.9216 
 
 Surface and Volume Properties
  Accessible surface: 569.031  Positive charged surface: 363.156  Negative charged surface: 205.875  Volume: 312.375
  Hydrophobic surface: 503.939  Hydrophilic surface: 65.092
 
 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


MMs00309337
ASINEX-ZINC04133645