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PUBCHEM-ZINC03697416

 MMsINC code: MMs03047020
Type: Neutral
Formula: C17H20N4
SMILES:   n1n(c2NCCCCc2c1CCC)-c1ccc(cc1)C#N
InChI:   InChI=1/C17H20N4/c1-2-5-16-15-6-3-4-11-19-17(15)21(20-16)14-9-7-13(12-18)8-10-14/h7-10,19H,2-6,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.779 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: 0.0829362  Sterimol/B1: 2.42093  Sterimol/B2: 2.47333  Sterimol/B3: 3.85899
  Sterimol/B4: 8.69853  Sterimol/L: 16.1472 
 
 Surface and Volume Properties
  Accessible surface: 534.097  Positive charged surface: 357.207  Negative charged surface: 176.89  Volume: 289.5
  Hydrophobic surface: 399.978  Hydrophilic surface: 134.119
 
 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.