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ENAMINE-ZINC03219755

MMsINC code: MMs01312646

Type: Neutral
Formula: C20H21N
SMILES:   [nH]1c2c(cc1-c1ccc(cc1)C1CCCCC1)cccc2
InChI:   InChI=1/C20H21N/c1-2-6-15(7-3-1)16-10-12-17(13-11-16)20-14-18-8-4-5-9-19(18)21-20/h4-5,8-15,21H,1-3,6-7H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.1349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.395 g/mol  logS: -7.01794  SlogP: 5.8826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356321  Sterimol/B1: 3.19087  Sterimol/B2: 3.62278  Sterimol/B3: 3.62581
  Sterimol/B4: 4.93842  Sterimol/L: 17.9925 
 
 Surface and Volume Properties
  Accessible surface: 547.628  Positive charged surface: 335.513  Negative charged surface: 206.272  Volume: 297
  Hydrophobic surface: 524.693  Hydrophilic surface: 22.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.