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IBS-ZINC02441922

 MMsINC code: MMs01865783
Type: Neutral
Formula: C24H24ClN3O2
SMILES:   Clc1ncc(cc1)COc1ccc(cc1OC)CNCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H24ClN3O2/c1-29-23-12-17(6-8-22(23)30-16-18-7-9-24(25)28-14-18)13-26-11-10-19-15-27-21-5-3-2-4-20(19)21/h2-9,12,14-15,26-27H,10-11,13,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.928 g/mol  logS: -4.90072  SlogP: 5.66897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272265  Sterimol/B1: 2.39983  Sterimol/B2: 3.39619  Sterimol/B3: 3.9914
  Sterimol/B4: 8.28395  Sterimol/L: 24.0984 
 
 Surface and Volume Properties
  Accessible surface: 763.299  Positive charged surface: 476.431  Negative charged surface: 282.294  Volume: 405.5
  Hydrophobic surface: 655.143  Hydrophilic surface: 108.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01865784
IBS-ZINC02441922