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ASINEX-ZINC00307173

 MMsINC code: MMs00115244
Type: Neutral
Formula: C18H19ClN2O2
SMILES:   Clc1ccc(OCC(O)Cn2c3c(nc2CC)cccc3)cc1
InChI:   InChI=1/C18H19ClN2O2/c1-2-18-20-16-5-3-4-6-17(16)21(18)11-14(22)12-23-15-9-7-13(19)8-10-15/h3-10,14,22H,2,11-12H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.815 g/mol  logS: -4.26912  SlogP: 3.95837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068333  Sterimol/B1: 2.40214  Sterimol/B2: 3.12781  Sterimol/B3: 4.5108
  Sterimol/B4: 8.85437  Sterimol/L: 18.0288 
 
 Surface and Volume Properties
  Accessible surface: 595.093  Positive charged surface: 326.665  Negative charged surface: 268.428  Volume: 316.75
  Hydrophobic surface: 509.957  Hydrophilic surface: 85.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.