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ASINEX-ZINC04999718

 MMsINC code: MMs00428711
Type: Neutral
Formula: C18H23ClN2O3
SMILES:   Clc1cc(cc(OC)c1OCc1cccnc1)CNC(CC)CO
InChI:   InChI=1/C18H23ClN2O3/c1-3-15(11-22)21-10-14-7-16(19)18(17(8-14)23-2)24-12-13-5-4-6-20-9-13/h4-9,15,21-22H,3,10-12H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.846 g/mol  logS: -2.79663  SlogP: 3.7159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359914  Sterimol/B1: 2.4053  Sterimol/B2: 3.57299  Sterimol/B3: 4.16104
  Sterimol/B4: 7.08429  Sterimol/L: 18.3778 
 
 Surface and Volume Properties
  Accessible surface: 632.614  Positive charged surface: 454.953  Negative charged surface: 177.661  Volume: 337.875
  Hydrophobic surface: 521.259  Hydrophilic surface: 111.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00428712
ASINEX-ZINC04999718