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PUBCHEM-ZINC03697435

 MMsINC code: MMs03047039
Type: Neutral
Formula: C17H20N4
SMILES:   n1n(c2NCCCCc2c1C(C)C)-c1ccc(cc1)C#N
InChI:   InChI=1/C17H20N4/c1-12(2)16-15-5-3-4-10-19-17(15)21(20-16)14-8-6-13(11-18)7-9-14/h6-9,12,19H,3-5,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.375 g/mol  logS: -3.30178  SlogP: 3.61555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104682  Sterimol/B1: 2.30072  Sterimol/B2: 2.40215  Sterimol/B3: 4.92278
  Sterimol/B4: 8.53468  Sterimol/L: 14.442 
 
 Surface and Volume Properties
  Accessible surface: 533.188  Positive charged surface: 348.857  Negative charged surface: 184.331  Volume: 288.25
  Hydrophobic surface: 386.833  Hydrophilic surface: 146.355
 
 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.