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KEYORGANICS-ZINC01398558

 MMsINC code: MMs02104942
Type: Neutral
Formula: C13H19N3
SMILES:   n1c(c2CCCCc2nc1N1CCCC1)C
InChI:   InChI=1/C13H19N3/c1-10-11-6-2-3-7-12(11)15-13(14-10)16-8-4-5-9-16/h2-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.316 g/mol  logS: -2.77147  SlogP: 2.26396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579768  Sterimol/B1: 2.02363  Sterimol/B2: 2.92619  Sterimol/B3: 3.24536
  Sterimol/B4: 7.08562  Sterimol/L: 13.2086 
 
 Surface and Volume Properties
  Accessible surface: 449.406  Positive charged surface: 360.822  Negative charged surface: 88.5842  Volume: 228.125
  Hydrophobic surface: 414.281  Hydrophilic surface: 35.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.