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ENAMINE-ZINC03567647

 MMsINC code: MMs01512350
Type: Tautomer
Formula: C19H22ClN3O3
SMILES:   Clc1cc(NC(=O)CN2CCN(CC2)c2ccccc2O)c(OC)cc1
InChI:   InChI=1/C19H22ClN3O3/c1-26-18-7-6-14(20)12-15(18)21-19(25)13-22-8-10-23(11-9-22)16-4-2-3-5-17(16)24/h2-7,12,24H,8-11,13H2,1H3,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.856 g/mol  logS: -3.77817  SlogP: 2.8149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456001  Sterimol/B1: 2.5679  Sterimol/B2: 2.58828  Sterimol/B3: 4.73705
  Sterimol/B4: 8.09134  Sterimol/L: 18.6628 
 
 Surface and Volume Properties
  Accessible surface: 636.032  Positive charged surface: 428.766  Negative charged surface: 207.266  Volume: 350.25
  Hydrophobic surface: 542.396  Hydrophilic surface: 93.636
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01512349
ENAMINE-ZINC03567647