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IBS-ZINC06764246

 MMsINC code: MMs01971568
Type: Neutral
Formula: C23H25ClN2O3
SMILES:   Clc1ccc(cc1)C1=COc2c(ccc(OCCN3CCN(CC3)CC)c2)C1=O
InChI:   InChI=1/C23H25ClN2O3/c1-2-25-9-11-26(12-10-25)13-14-28-19-7-8-20-22(15-19)29-16-21(23(20)27)17-3-5-18(24)6-4-17/h3-8,15-16H,2,9-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.917 g/mol  logS: -5.31578  SlogP: 3.9725  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0351817  Sterimol/B1: 2.50699  Sterimol/B2: 3.79647  Sterimol/B3: 3.80452
  Sterimol/B4: 6.79833  Sterimol/L: 23.0666 
 
 Surface and Volume Properties
  Accessible surface: 707.481  Positive charged surface: 448.923  Negative charged surface: 258.559  Volume: 394
  Hydrophobic surface: 647.081  Hydrophilic surface: 60.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01971569
IBS-ZINC06764246