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CHEMDIV-ZINC06737073

 MMsINC code: MMs01005178
Type: Neutral
Formula: C20H22ClN3O
SMILES:   Clc1cc(N2CCN(CC2)CC(O)c2cc3[nH]ccc3cc2)ccc1
InChI:   InChI=1/C20H22ClN3O/c21-17-2-1-3-18(13-17)24-10-8-23(9-11-24)14-20(25)16-5-4-15-6-7-22-19(15)12-16/h1-7,12-13,20,22,25H,8-11,14H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.869 g/mol  logS: -3.94857  SlogP: 3.7724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314092  Sterimol/B1: 2.45664  Sterimol/B2: 3.49142  Sterimol/B3: 3.81245
  Sterimol/B4: 5.88209  Sterimol/L: 19.5903 
 
 Surface and Volume Properties
  Accessible surface: 619.571  Positive charged surface: 359.729  Negative charged surface: 254.432  Volume: 341.125
  Hydrophobic surface: 516.701  Hydrophilic surface: 102.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01005179
CHEMDIV-ZINC06737073