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CHEMDIV-ZINC04969883

 MMsINC code: MMs00975470
Type: Neutral
Formula: C24H18ClN3O
SMILES:   Clc1ccc(cc1)Cn1nc(c2c1c1c(nc2)c(OC)ccc1)-c1ccccc1
InChI:   InChI=1/C24H18ClN3O/c1-29-21-9-5-8-19-23(21)26-14-20-22(17-6-3-2-4-7-17)27-28(24(19)20)15-16-10-12-18(25)13-11-16/h2-14H,15H2,1H3

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Potential Energy
Epot(MMFF94)=147.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.881 g/mol  logS: -7.0979  SlogP: 6.2282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107668  Sterimol/B1: 2.49257  Sterimol/B2: 4.32444  Sterimol/B3: 4.44455
  Sterimol/B4: 11.9743  Sterimol/L: 15.257 
 
 Surface and Volume Properties
  Accessible surface: 651.844  Positive charged surface: 362.629  Negative charged surface: 279.529  Volume: 376.875
  Hydrophobic surface: 598.964  Hydrophilic surface: 52.88
 
 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.