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PUBCHEM-ZINC03707785

 MMsINC code: MMs03052320
Type: Neutral
Formula: C14H17N3
SMILES:   n1n(c2NCCc2c1-c1cc(ccc1)C)CC
InChI:   InChI=1/C14H17N3/c1-3-17-14-12(7-8-15-14)13(16-17)11-6-4-5-10(2)9-11/h4-6,9,15H,3,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.311 g/mol  logS: -3.20283  SlogP: 3.11279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850005  Sterimol/B1: 2.14942  Sterimol/B2: 2.24477  Sterimol/B3: 4.38273
  Sterimol/B4: 7.26978  Sterimol/L: 12.9179 
 
 Surface and Volume Properties
  Accessible surface: 472.116  Positive charged surface: 334.444  Negative charged surface: 137.672  Volume: 239.5
  Hydrophobic surface: 396.288  Hydrophilic surface: 75.828
 
 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.