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ASINEX-ZINC04887016

 MMsINC code: MMs00394479
Type: Neutral
Formula: C18H25ClN2O
SMILES:   Clc1ccc(cc1)C(=O)NC1CC2N(C(C1)CCC2)CCC
InChI:   InChI=1/C18H25ClN2O/c1-2-10-21-16-4-3-5-17(21)12-15(11-16)20-18(22)13-6-8-14(19)9-7-13/h6-9,15-17H,2-5,10-12H2,1H3,(H,20,22)/t15-,16+,17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.864 g/mol  logS: -3.9987  SlogP: 3.8653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883791  Sterimol/B1: 2.14439  Sterimol/B2: 3.14508  Sterimol/B3: 4.39765
  Sterimol/B4: 7.09833  Sterimol/L: 18.1162 
 
 Surface and Volume Properties
  Accessible surface: 571.585  Positive charged surface: 357.023  Negative charged surface: 214.561  Volume: 318.375
  Hydrophobic surface: 512.747  Hydrophilic surface: 58.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00394480
ASINEX-ZINC04887016