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CHEMBRIDGE-ZINC04168201

 MMsINC code: MMs00764269
Type: Neutral
Formula: C20H19ClN2O
SMILES:   Clc1ccccc1COc1cc(ccc1)CNCc1cccnc1
InChI:   InChI=1/C20H19ClN2O/c21-20-9-2-1-7-18(20)15-24-19-8-3-5-16(11-19)12-23-14-17-6-4-10-22-13-17/h1-11,13,23H,12,14-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.838 g/mol  logS: -4.18771  SlogP: 5.403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534053  Sterimol/B1: 2.83651  Sterimol/B2: 3.0568  Sterimol/B3: 4.54038
  Sterimol/B4: 7.99574  Sterimol/L: 18.2001 
 
 Surface and Volume Properties
  Accessible surface: 631.419  Positive charged surface: 373.257  Negative charged surface: 258.162  Volume: 332.125
  Hydrophobic surface: 585.959  Hydrophilic surface: 45.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00764270
CHEMBRIDGE-ZINC04168201