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PUBCHEM-ZINC03697482

 MMsINC code: MMs03047086
Type: Neutral
Formula: C19H24N4
SMILES:   n1n(c2NCCCCc2c1C(CC)CC)-c1ccc(cc1)C#N
InChI:   InChI=1/C19H24N4/c1-3-15(4-2)18-17-7-5-6-12-21-19(17)23(22-18)16-10-8-14(13-20)9-11-16/h8-11,15,21H,3-7,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.062 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: 0.156524  Sterimol/B1: 2.42987  Sterimol/B2: 2.968  Sterimol/B3: 6.26649
  Sterimol/B4: 8.234  Sterimol/L: 15.7435 
 
 Surface and Volume Properties
  Accessible surface: 575.058  Positive charged surface: 383.555  Negative charged surface: 191.504  Volume: 323.875
  Hydrophobic surface: 429.357  Hydrophilic surface: 145.701
 
 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.