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CHEMDIV-ZINC03628080

 MMsINC code: MMs00912071
Type: Neutral
Formula: C15H21N3O
SMILES:   OCCCNc1nc(c2c(CCCC2)c1C#N)CC
InChI:   InChI=1/C15H21N3O/c1-2-14-12-7-4-3-6-11(12)13(10-16)15(18-14)17-8-5-9-19/h19H,2-9H2,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -2.66257  SlogP: 2.18869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439466  Sterimol/B1: 2.07039  Sterimol/B2: 2.54816  Sterimol/B3: 3.9276
  Sterimol/B4: 9.24614  Sterimol/L: 15.7126 
 
 Surface and Volume Properties
  Accessible surface: 525.088  Positive charged surface: 381.616  Negative charged surface: 143.472  Volume: 269.75
  Hydrophobic surface: 360.805  Hydrophilic surface: 164.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.