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PUBCHEM-ZINC03696949

 MMsINC code: MMs03046622
Type: Neutral
Formula: C17H20N4
SMILES:   n1n(c2NCCCCc2c1CCC)-c1ccccc1C#N
InChI:   InChI=1/C17H20N4/c1-2-7-15-14-9-5-6-11-19-17(14)21(20-15)16-10-4-3-8-13(16)12-18/h3-4,8,10,19H,2,5-7,9,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.375 g/mol  logS: -3.61523  SlogP: 3.44462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063399  Sterimol/B1: 2.63805  Sterimol/B2: 3.49165  Sterimol/B3: 3.62556
  Sterimol/B4: 8.38846  Sterimol/L: 14.2486 
 
 Surface and Volume Properties
  Accessible surface: 517.58  Positive charged surface: 353.56  Negative charged surface: 164.02  Volume: 286.5
  Hydrophobic surface: 411.55  Hydrophilic surface: 106.03
 
 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.