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PUBCHEM-ZINC03728740

 MMsINC code: MMs03059966
Type: Neutral
Formula: C17H23N3
SMILES:   n1n(c2NCCc2c1CCCC)-c1ccccc1CC
InChI:   InChI=1/C17H23N3/c1-3-5-9-15-14-11-12-18-17(14)20(19-15)16-10-7-6-8-13(16)4-2/h6-8,10,18H,3-5,9,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.392 g/mol  logS: -4.05167  SlogP: 3.74521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100418  Sterimol/B1: 3.34276  Sterimol/B2: 3.44362  Sterimol/B3: 4.06483
  Sterimol/B4: 7.40718  Sterimol/L: 15.367 
 
 Surface and Volume Properties
  Accessible surface: 542.1  Positive charged surface: 388.871  Negative charged surface: 153.229  Volume: 290
  Hydrophobic surface: 456.155  Hydrophilic surface: 85.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.