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PUBCHEM-ZINC06161357

 MMsINC code: MMs03572661
Type: Neutral
Formula: C14H17N3
SMILES:   [nH]1ncc(CN2CCCC2)c1-c1ccccc1
InChI:   InChI=1/C14H17N3/c1-2-6-12(7-3-1)14-13(10-15-16-14)11-17-8-4-5-9-17/h1-3,6-7,10H,4-5,8-9,11H2,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.311 g/mol  logS: -2.63993  SlogP: 2.9389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218325  Sterimol/B1: 2.40791  Sterimol/B2: 3.60838  Sterimol/B3: 3.61902
  Sterimol/B4: 7.69626  Sterimol/L: 11.437 
 
 Surface and Volume Properties
  Accessible surface: 454.971  Positive charged surface: 327.694  Negative charged surface: 127.277  Volume: 238
  Hydrophobic surface: 387.831  Hydrophilic surface: 67.14
 
 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


MMs03572662
PUBCHEM-ZINC06161357