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PUBCHEM-ZINC06294259

 MMsINC code: MMs03662036
Type: Neutral
Formula: C13H17N3
SMILES:   [nH]1ncc(CNCCC)c1-c1ccccc1
InChI:   InChI=1/C13H17N3/c1-2-8-14-9-12-10-15-16-13(12)11-6-4-3-5-7-11/h3-7,10,14H,2,8-9H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.3 g/mol  logS: -2.48558  SlogP: 2.8427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694041  Sterimol/B1: 2.81662  Sterimol/B2: 3.0481  Sterimol/B3: 4.51074
  Sterimol/B4: 6.57802  Sterimol/L: 12.7051 
 
 Surface and Volume Properties
  Accessible surface: 451.294  Positive charged surface: 311.675  Negative charged surface: 139.619  Volume: 230.625
  Hydrophobic surface: 347.869  Hydrophilic surface: 103.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03662037
PUBCHEM-ZINC06294259