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CHEMDIV-ZINC03894899

 MMsINC code: MMs00917428
Type: Neutral
Formula: C21H18ClN3O
SMILES:   Clc1ccccc1Cn1c2c(nc1CNc1ccccc1O)cccc2
InChI:   InChI=1/C21H18ClN3O/c22-16-8-2-1-7-15(16)14-25-19-11-5-3-9-17(19)24-21(25)13-23-18-10-4-6-12-20(18)26/h1-12,23,26H,13-14H2

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Potential Energy
Epot(MMFF94)=108.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.848 g/mol  logS: -5.23501  SlogP: 5.5885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831785  Sterimol/B1: 2.83818  Sterimol/B2: 3.2604  Sterimol/B3: 4.05725
  Sterimol/B4: 9.41364  Sterimol/L: 15.494 
 
 Surface and Volume Properties
  Accessible surface: 597.143  Positive charged surface: 322.254  Negative charged surface: 274.889  Volume: 342.5
  Hydrophobic surface: 506.148  Hydrophilic surface: 90.995
 
 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: no related molecules available.