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IBS-ZINC02225943

 MMsINC code: MMs01808538
Type: Neutral
Formula: C22H27ClN4
SMILES:   Clc1ccc(cc1)-c1c2n(nc1)C(NC1CCCCC1)=CC(=N2)C(C)(C)C
InChI:   InChI=1/C22H27ClN4/c1-22(2,3)19-13-20(25-17-7-5-4-6-8-17)27-21(26-19)18(14-24-27)15-9-11-16(23)12-10-15/h9-14,17,25H,4-8H2,1-3H3

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Potential Energy
Epot(MMFF94)=108.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.939 g/mol  logS: -6.26942  SlogP: 6.0564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689322  Sterimol/B1: 2.6554  Sterimol/B2: 3.66114  Sterimol/B3: 3.83304
  Sterimol/B4: 8.59966  Sterimol/L: 19.0405 
 
 Surface and Volume Properties
  Accessible surface: 658.838  Positive charged surface: 414.961  Negative charged surface: 243.877  Volume: 383.125
  Hydrophobic surface: 576.192  Hydrophilic surface: 82.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.