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PUBCHEM-ZINC03697015

 MMsINC code: MMs03046680
Type: Neutral
Formula: C19H24N4
SMILES:   n1n(c2NCCCCc2c1C(CC)CC)-c1ccccc1C#N
InChI:   InChI=1/C19H24N4/c1-3-14(4-2)18-16-10-7-8-12-21-19(16)23(22-18)17-11-6-5-9-15(17)13-20/h5-6,9,11,14,21H,3-4,7-8,10,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=135.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.429 g/mol  logS: -4.33222  SlogP: 4.39575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238031  Sterimol/B1: 2.34835  Sterimol/B2: 4.64577  Sterimol/B3: 7.37883
  Sterimol/B4: 7.4703  Sterimol/L: 12.8421 
 
 Surface and Volume Properties
  Accessible surface: 544.385  Positive charged surface: 369.249  Negative charged surface: 175.136  Volume: 322.75
  Hydrophobic surface: 429.554  Hydrophilic surface: 114.831
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.