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CHEMSTAR-ZINC01999162

 MMsINC code: MMs01079655
Type: Tautomer
Formula: C14H20N2
SMILES:   [nH]1cc(c2c1cccc2)CCN(CC)CC
InChI:   InChI=1/C14H20N2/c1-3-16(4-2)10-9-12-11-15-14-8-6-5-7-13(12)14/h5-8,11,15H,3-4,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.328 g/mol  logS: -2.26212  SlogP: 3.05217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852817  Sterimol/B1: 2.5294  Sterimol/B2: 2.66239  Sterimol/B3: 4.22926
  Sterimol/B4: 6.0502  Sterimol/L: 13.3136 
 
 Surface and Volume Properties
  Accessible surface: 470.928  Positive charged surface: 322.431  Negative charged surface: 143.604  Volume: 242.5
  Hydrophobic surface: 381.056  Hydrophilic surface: 89.872
 
 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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Parent related molecule:


MMs01079654
CHEMSTAR-ZINC01999162