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IBS-ZINC02236630

 MMsINC code: MMs01811940
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-/m0/s1

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Potential Energy
Epot(MMFF94)=107.149 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: 0.101719  Sterimol/B1: 2.42919  Sterimol/B2: 3.1992  Sterimol/B3: 5.44254
  Sterimol/B4: 8.16854  Sterimol/L: 16.1276 
 
 Surface and Volume Properties
  Accessible surface: 606.439  Positive charged surface: 402.728  Negative charged surface: 203.712  Volume: 344.375
  Hydrophobic surface: 486.663  Hydrophilic surface: 119.776
 
 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.