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PUBCHEM-ZINC01995746

MMsINC code: MMs02838918

Type: Neutral
Formula: C15H22N2
SMILES:   [nH]1cc(c2c1cccc2)CCCCCN(C)C
InChI:   InChI=1/C15H22N2/c1-17(2)11-7-3-4-8-13-12-16-15-10-6-5-9-14(13)15/h5-6,9-10,12,16H,3-4,7-8,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.2294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.355 g/mol  logS: -2.52646  SlogP: 3.44227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466287  Sterimol/B1: 2.97013  Sterimol/B2: 3.4169  Sterimol/B3: 4.47537
  Sterimol/B4: 4.82214  Sterimol/L: 16.2582 
 
 Surface and Volume Properties
  Accessible surface: 513.555  Positive charged surface: 395.375  Negative charged surface: 113.561  Volume: 259.375
  Hydrophobic surface: 464.587  Hydrophilic surface: 48.968
 
 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


MMs02838919
PUBCHEM-ZINC01995746