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IFLAB-ZINC04939826

 MMsINC code: MMs02067401
Type: Neutral
Formula: C21H22N4O2
SMILES:   o1cccc1C(=O)Nc1cc(ccc1)-c1nnc(N2CCC(CC2)C)cc1
InChI:   InChI=1/C21H22N4O2/c1-15-9-11-25(12-10-15)20-8-7-18(23-24-20)16-4-2-5-17(14-16)22-21(26)19-6-3-13-27-19/h2-8,13-15H,9-12H2,1H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=129.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.433 g/mol  logS: -5.74434  SlogP: 4.2252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174074  Sterimol/B1: 2.81111  Sterimol/B2: 3.2061  Sterimol/B3: 4.30892
  Sterimol/B4: 8.04932  Sterimol/L: 19.7048 
 
 Surface and Volume Properties
  Accessible surface: 642.916  Positive charged surface: 388.064  Negative charged surface: 249.513  Volume: 351.625
  Hydrophobic surface: 519.703  Hydrophilic surface: 123.213
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.