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CHEMBRIDGE-ZINC04661545

 MMsINC code: MMs00775161
Type: Neutral
Formula: C21H20Cl2N2O2
SMILES:   Clc1cc(ccc1Cl)COc1ccc(cc1OC)CNCc1ncccc1
InChI:   InChI=1/C21H20Cl2N2O2/c1-26-21-11-15(12-24-13-17-4-2-3-9-25-17)6-8-20(21)27-14-16-5-7-18(22)19(23)10-16/h2-11,24H,12-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.309 g/mol  logS: -5.1253  SlogP: 6.065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854336  Sterimol/B1: 2.14394  Sterimol/B2: 3.21095  Sterimol/B3: 5.68087
  Sterimol/B4: 8.15583  Sterimol/L: 20.5563 
 
 Surface and Volume Properties
  Accessible surface: 706.467  Positive charged surface: 414.407  Negative charged surface: 292.06  Volume: 373.25
  Hydrophobic surface: 654.717  Hydrophilic surface: 51.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00775162
CHEMBRIDGE-ZINC04661545