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IBS-ZINC02236629

 MMsINC code: MMs01811939
Type: Neutral
Formula: C20H26N4
SMILES:   n12ncc(c1N=C(C=C2NC(CC)C)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C20H26N4/c1-6-14(2)22-18-12-17(20(3,4)5)23-19-16(13-21-24(18)19)15-10-8-7-9-11-15/h7-14,22H,6H2,1-5H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=107.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.456 g/mol  logS: -4.92018  SlogP: 4.8688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107976  Sterimol/B1: 2.04944  Sterimol/B2: 3.43444  Sterimol/B3: 5.55813
  Sterimol/B4: 7.85364  Sterimol/L: 16.1277 
 
 Surface and Volume Properties
  Accessible surface: 610.436  Positive charged surface: 404.272  Negative charged surface: 206.164  Volume: 343.375
  Hydrophobic surface: 492.867  Hydrophilic surface: 117.569
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.