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CHEMBRIDGE-ZINC02868466

 MMsINC code: MMs00729882
Type: Neutral
Formula: C22H16ClN3O3
SMILES:   Clc1cc(C(Nc2ncccc2)c2cc3OCOc3cc2)c(O)c2ncccc12
InChI:   InChI=1/C22H16ClN3O3/c23-16-11-15(22(27)21-14(16)4-3-9-25-21)20(26-19-5-1-2-8-24-19)13-6-7-17-18(10-13)29-12-28-17/h1-11,20,27H,12H2,(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.841 g/mol  logS: -4.68624  SlogP: 5.0145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174352  Sterimol/B1: 2.45389  Sterimol/B2: 3.7986  Sterimol/B3: 6.38002
  Sterimol/B4: 9.40131  Sterimol/L: 15.8383 
 
 Surface and Volume Properties
  Accessible surface: 627.214  Positive charged surface: 372.477  Negative charged surface: 249.65  Volume: 359.25
  Hydrophobic surface: 492.849  Hydrophilic surface: 134.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.