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NCID-ZINC01611862

 MMsINC code: MMs02262399
Type: Neutral
Formula: C25H24ClN3O2
SMILES:   Clc1ccc(cc1)-c1cc2cc3cc(OC)c(OC)cc3nc2nc1N1CCCCC1
InChI:   InChI=1/C25H24ClN3O2/c1-30-22-14-17-12-18-13-20(16-6-8-19(26)9-7-16)25(29-10-4-3-5-11-29)28-24(18)27-21(17)15-23(22)31-2/h6-9,12-15H,3-5,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.939 g/mol  logS: -8.52583  SlogP: 6.1109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453788  Sterimol/B1: 3.40988  Sterimol/B2: 3.82111  Sterimol/B3: 3.88771
  Sterimol/B4: 7.93297  Sterimol/L: 18.2246 
 
 Surface and Volume Properties
  Accessible surface: 707.84  Positive charged surface: 469.337  Negative charged surface: 224.424  Volume: 410
  Hydrophobic surface: 644.051  Hydrophilic surface: 63.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.