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PUBCHEM-ZINC06869971

MMsINC code: MMs03883822

Type: Neutral
Formula: C12H19N3
SMILES:   n1ccccc1CN1CCN(CC1)CC
InChI:   InChI=1/C12H19N3/c1-2-14-7-9-15(10-8-14)11-12-5-3-4-6-13-12/h3-6H,2,7-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.305 g/mol  logS: -0.52505  SlogP: 1.4855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103415  Sterimol/B1: 2.26622  Sterimol/B2: 3.26288  Sterimol/B3: 3.90894
  Sterimol/B4: 5.97629  Sterimol/L: 13.6167 
 
 Surface and Volume Properties
  Accessible surface: 442.427  Positive charged surface: 358.996  Negative charged surface: 83.4305  Volume: 225.5
  Hydrophobic surface: 399.93  Hydrophilic surface: 42.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03883823
PUBCHEM-ZINC06869971