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ENAMINE-ZINC05701917

MMsINC code: MMs01635696

Type: Neutral
Formula: C21H24N2O3
SMILES:   O=C1N(CCCC(=O)NC(CC)CC)C(=O)c2c3c1cccc3ccc2
InChI:   InChI=1/C21H24N2O3/c1-3-15(4-2)22-18(24)12-7-13-23-20(25)16-10-5-8-14-9-6-11-17(19(14)16)21(23)26/h5-6,8-11,15H,3-4,7,12-13H2,1-2H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=50.4717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -5.12683  SlogP: 3.5208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530598  Sterimol/B1: 2.78084  Sterimol/B2: 3.41871  Sterimol/B3: 4.1864
  Sterimol/B4: 6.98062  Sterimol/L: 17.6847 
 
 Surface and Volume Properties
  Accessible surface: 627.454  Positive charged surface: 400.638  Negative charged surface: 215.82  Volume: 346.375
  Hydrophobic surface: 500.566  Hydrophilic surface: 126.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.