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CHEMBRIDGE-ZINC01129266

 MMsINC code: MMs00666676
Type: Neutral
Formula: C24H21ClN4O
SMILES:   Clc1ccc(cc1)C1Nc2n(ncn2)C(C1)c1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C24H21ClN4O/c25-20-10-6-18(7-11-20)22-14-23(29-24(28-22)26-16-27-29)19-8-12-21(13-9-19)30-15-17-4-2-1-3-5-17/h1-13,16,22-23H,14-15H2,(H,26,27,28)/t22-,23-/m1/s1

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Potential Energy
Epot(MMFF94)=122.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.912 g/mol  logS: -6.71457  SlogP: 6.1142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682704  Sterimol/B1: 4.01738  Sterimol/B2: 4.39381  Sterimol/B3: 4.44373
  Sterimol/B4: 6.57559  Sterimol/L: 20.4737 
 
 Surface and Volume Properties
  Accessible surface: 695.308  Positive charged surface: 382.345  Negative charged surface: 312.963  Volume: 393
  Hydrophobic surface: 587.02  Hydrophilic surface: 108.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.