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AURORAFEINCHEMIE-ZINC06665219

 MMsINC code: MMs00477715
Type: Neutral
Formula: C24H20ClN3O
SMILES:   Clc1ccc(cc1)-c1nn(c2nc3CC(CC(=O)c3cc12)(C)C)-c1ccccc1
InChI:   InChI=1/C24H20ClN3O/c1-24(2)13-20-18(21(29)14-24)12-19-22(15-8-10-16(25)11-9-15)27-28(23(19)26-20)17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=122.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.897 g/mol  logS: -8.24969  SlogP: 5.89597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629471  Sterimol/B1: 3.06565  Sterimol/B2: 3.77672  Sterimol/B3: 6.23424
  Sterimol/B4: 8.97298  Sterimol/L: 16.1041 
 
 Surface and Volume Properties
  Accessible surface: 657.981  Positive charged surface: 337.165  Negative charged surface: 315.958  Volume: 380.125
  Hydrophobic surface: 570.967  Hydrophilic surface: 87.014
 
 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.