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ENAMINE-ZINC06083474

MMsINC code: MMs01653596

Type: Neutral
Formula: C21H24N2O
SMILES:   O=C(Nc1c(cccc1CC)CC)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H24N2O/c1-3-15-8-7-9-16(4-2)21(15)23-20(24)13-12-17-14-22-19-11-6-5-10-18(17)19/h5-11,14,22H,3-4,12-13H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.8754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.436 g/mol  logS: -4.93954  SlogP: 4.86391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484459  Sterimol/B1: 2.17264  Sterimol/B2: 2.33797  Sterimol/B3: 4.5298
  Sterimol/B4: 8.94787  Sterimol/L: 16.7298 
 
 Surface and Volume Properties
  Accessible surface: 605.525  Positive charged surface: 377.208  Negative charged surface: 223.867  Volume: 336.75
  Hydrophobic surface: 490.171  Hydrophilic surface: 115.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.