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ENAMINE-ZINC03367032

 MMsINC code: MMs01399261
Type: Neutral
Formula: C24H26N2O5
SMILES:   O=C1N(CCc2ccccc2)C(=O)c2c1cc(cc2)C(OCC(=O)NC(CCC)C)=O
InChI:   InChI=1/C24H26N2O5/c1-3-7-16(2)25-21(27)15-31-24(30)18-10-11-19-20(14-18)23(29)26(22(19)28)13-12-17-8-5-4-6-9-17/h4-6,8-11,14,16H,3,7,12-13,15H2,1-2H3,(H,25,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -5.68981  SlogP: 2.98687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230165  Sterimol/B1: 2.24184  Sterimol/B2: 2.2419  Sterimol/B3: 4.9041
  Sterimol/B4: 6.20206  Sterimol/L: 25.1748 
 
 Surface and Volume Properties
  Accessible surface: 762.467  Positive charged surface: 470.381  Negative charged surface: 292.086  Volume: 409.75
  Hydrophobic surface: 565.289  Hydrophilic surface: 197.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.