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ENAMINE-ZINC04829404

 MMsINC code: MMs01554452
Type: Neutral
Formula: C22H24N2O5
SMILES:   O=C1Nc2c(cccc2)C(=C1)C(OCC(=O)c1cc(n(CCCOC)c1C)C)=O
InChI:   InChI=1/C22H24N2O5/c1-14-11-17(15(2)24(14)9-6-10-28-3)20(25)13-29-22(27)18-12-21(26)23-19-8-5-4-7-16(18)19/h4-5,7-8,11-12H,6,9-10,13H2,1-3H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.04062  SlogP: 3.16944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229136  Sterimol/B1: 2.39069  Sterimol/B2: 2.75514  Sterimol/B3: 4.39416
  Sterimol/B4: 8.64117  Sterimol/L: 20.9004 
 
 Surface and Volume Properties
  Accessible surface: 686.287  Positive charged surface: 446.082  Negative charged surface: 240.205  Volume: 382
  Hydrophobic surface: 535.725  Hydrophilic surface: 150.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.