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ENAMINE-ZINC03367030

 MMsINC code: MMs01399259
Type: Neutral
Formula: C24H26N2O5
SMILES:   O=C1N(CCc2ccccc2)C(=O)c2c1cc(cc2)C(OCC(=O)NC(CC)CC)=O
InChI:   InChI=1/C24H26N2O5/c1-3-18(4-2)25-21(27)15-31-24(30)17-10-11-19-20(14-17)23(29)26(22(19)28)13-12-16-8-6-5-7-9-16/h5-11,14,18H,3-4,12-13,15H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -5.37636  SlogP: 2.98687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213357  Sterimol/B1: 2.19572  Sterimol/B2: 2.31792  Sterimol/B3: 5.02318
  Sterimol/B4: 6.22553  Sterimol/L: 24.3204 
 
 Surface and Volume Properties
  Accessible surface: 747.502  Positive charged surface: 462.387  Negative charged surface: 285.115  Volume: 409.75
  Hydrophobic surface: 563.665  Hydrophilic surface: 183.837
 
 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.