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CHEMDIV-ZINC04970167

 MMsINC code: MMs00975613
Type: Neutral
Formula: C25H20ClN3O
SMILES:   Clc1ccc(-n2nc(c3c2c2cc(OCC)ccc2nc3)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C25H20ClN3O/c1-3-30-20-12-13-23-21(14-20)25-22(15-27-23)24(17-6-4-16(2)5-7-17)28-29(25)19-10-8-18(26)9-11-19/h4-15H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.908 g/mol  logS: -7.95499  SlogP: 6.60122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255575  Sterimol/B1: 2.77631  Sterimol/B2: 3.55505  Sterimol/B3: 4.93235
  Sterimol/B4: 8.20155  Sterimol/L: 19.4698 
 
 Surface and Volume Properties
  Accessible surface: 687.425  Positive charged surface: 378.668  Negative charged surface: 299.2  Volume: 392.125
  Hydrophobic surface: 621.869  Hydrophilic surface: 65.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.