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IBS-ZINC02422712

 MMsINC code: MMs01859012
Type: Neutral
Formula: C22H21ClN4O
SMILES:   Clc1ccc(cc1)C(=O)Nc1nn(c2nc3c(cc12)cccc3C)CC(C)C
InChI:   InChI=1/C22H21ClN4O/c1-13(2)12-27-21-18(11-16-6-4-5-14(3)19(16)24-21)20(26-27)25-22(28)15-7-9-17(23)10-8-15/h4-11,13H,12H2,1-3H3,(H,25,26,28)

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Potential Energy
Epot(MMFF94)=91.8355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.89 g/mol  logS: -7.29397  SlogP: 5.72102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262278  Sterimol/B1: 2.68165  Sterimol/B2: 3.84221  Sterimol/B3: 5.73165
  Sterimol/B4: 7.73721  Sterimol/L: 18.6324 
 
 Surface and Volume Properties
  Accessible surface: 674.071  Positive charged surface: 366.067  Negative charged surface: 297.27  Volume: 371.875
  Hydrophobic surface: 578.358  Hydrophilic surface: 95.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.