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IBS-ZINC02221440

 MMsINC code: MMs01807241
Type: Neutral
Formula: C24H25ClN4
SMILES:   Clc1ccc(cc1)-c1c2n(nc1)C(NC(C)c1ccccc1)=CC(=N2)C(C)(C)C
InChI:   InChI=1/C24H25ClN4/c1-16(17-8-6-5-7-9-17)27-22-14-21(24(2,3)4)28-23-20(15-26-29(22)23)18-10-12-19(25)13-11-18/h5-16,27H,1-4H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=131.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.945 g/mol  logS: -6.89339  SlogP: 6.5804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071237  Sterimol/B1: 2.18771  Sterimol/B2: 5.50287  Sterimol/B3: 5.66111
  Sterimol/B4: 6.2054  Sterimol/L: 19.5476 
 
 Surface and Volume Properties
  Accessible surface: 692.39  Positive charged surface: 384.118  Negative charged surface: 308.272  Volume: 404
  Hydrophobic surface: 600.895  Hydrophilic surface: 91.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.