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CHEMDIV-ZINC06750508

 MMsINC code: MMs01013302
Type: Neutral
Formula: C19H23N5O2
SMILES:   O=C1N(N=C(n2c1ncc2)C)CCCC(=O)NCc1ccc(cc1)CC
InChI:   InChI=1/C19H23N5O2/c1-3-15-6-8-16(9-7-15)13-21-17(25)5-4-11-24-19(26)18-20-10-12-23(18)14(2)22-24/h6-10,12H,3-5,11,13H2,1-2H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=69.5616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.426 g/mol  logS: -3.51857  SlogP: 2.44577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246677  Sterimol/B1: 3.02464  Sterimol/B2: 3.79358  Sterimol/B3: 4.24882
  Sterimol/B4: 4.52136  Sterimol/L: 22.2598 
 
 Surface and Volume Properties
  Accessible surface: 668.881  Positive charged surface: 448.936  Negative charged surface: 219.945  Volume: 347.875
  Hydrophobic surface: 503.524  Hydrophilic surface: 165.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.