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ENAMINE-ZINC02633209

 MMsINC code: MMs01263725
Type: Neutral
Formula: C25H20ClN3O
SMILES:   Clc1cc(-n2nc(cc2-c2ccc(OC)cc2)-c2c3c([nH]c2)cccc3)ccc1C
InChI:   InChI=1/C25H20ClN3O/c1-16-7-10-18(13-22(16)26)29-25(17-8-11-19(30-2)12-9-17)14-24(28-29)21-15-27-23-6-4-3-5-20(21)23/h3-15,27H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.908 g/mol  logS: -7.56419  SlogP: 6.65802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251072  Sterimol/B1: 2.40917  Sterimol/B2: 3.28683  Sterimol/B3: 3.90321
  Sterimol/B4: 10.5051  Sterimol/L: 18.4075 
 
 Surface and Volume Properties
  Accessible surface: 679.087  Positive charged surface: 367.049  Negative charged surface: 300.035  Volume: 394.5
  Hydrophobic surface: 602.387  Hydrophilic surface: 76.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.