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CHEMDIV-ZINC03027312

 MMsINC code: MMs00904587
Type: Neutral
Formula: C19H26ClN3O2
SMILES:   Clc1ccc(NC(=O)NCc2oc(cc2)CN(CCCC)CC)cc1
InChI:   InChI=1/C19H26ClN3O2/c1-3-5-12-23(4-2)14-18-11-10-17(25-18)13-21-19(24)22-16-8-6-15(20)7-9-16/h6-11H,3-5,12-14H2,1-2H3,(H2,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.889 g/mol  logS: -5.07773  SlogP: 5.4095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500257  Sterimol/B1: 2.49457  Sterimol/B2: 4.03723  Sterimol/B3: 4.04803
  Sterimol/B4: 8.72718  Sterimol/L: 20.5911 
 
 Surface and Volume Properties
  Accessible surface: 692.555  Positive charged surface: 436.678  Negative charged surface: 255.878  Volume: 358.5
  Hydrophobic surface: 561.776  Hydrophilic surface: 130.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00904588
CHEMDIV-ZINC03027312