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ASINEX-ZINC04999715

 MMsINC code: MMs00428705
Type: Neutral
Formula: C22H23ClN2O2
SMILES:   Clc1cc(cc(OC)c1OCc1cccnc1)CNC(C)c1ccccc1
InChI:   InChI=1/C22H23ClN2O2/c1-16(19-8-4-3-5-9-19)25-14-18-11-20(23)22(21(12-18)26-2)27-15-17-7-6-10-24-13-17/h3-13,16,25H,14-15H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.891 g/mol  logS: -4.5653  SlogP: 5.8017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647461  Sterimol/B1: 2.75633  Sterimol/B2: 3.34123  Sterimol/B3: 5.33835
  Sterimol/B4: 7.54703  Sterimol/L: 19.9605 
 
 Surface and Volume Properties
  Accessible surface: 692.63  Positive charged surface: 441.645  Negative charged surface: 250.985  Volume: 375.125
  Hydrophobic surface: 627.2  Hydrophilic surface: 65.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00428706
ASINEX-ZINC04999715