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AURORAFEINCHEMIE-ZINC06665221

 MMsINC code: MMs00477716
Type: Neutral
Formula: C25H18ClN3
SMILES:   Clc1ccc(cc1)-c1nn(c2nc(-c3ccccc3)c(cc12)C)-c1ccccc1
InChI:   InChI=1/C25H18ClN3/c1-17-16-22-24(19-12-14-20(26)15-13-19)28-29(21-10-6-3-7-11-21)25(22)27-23(17)18-8-4-2-5-9-18/h2-16H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.893 g/mol  logS: -9.04951  SlogP: 6.71632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460221  Sterimol/B1: 2.1406  Sterimol/B2: 2.78178  Sterimol/B3: 3.17622
  Sterimol/B4: 11.4797  Sterimol/L: 18.0438 
 
 Surface and Volume Properties
  Accessible surface: 659.358  Positive charged surface: 312.923  Negative charged surface: 339.662  Volume: 379.625
  Hydrophobic surface: 638.015  Hydrophilic surface: 21.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.