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ENAMINE-ZINC03471710

 MMsINC code: MMs01461562
Type: Neutral
Formula: C24H26N2O5
SMILES:   O=C1N(CCC(C)C)C(=O)c2c1cc(cc2)C(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C24H26N2O5/c1-15(2)11-12-26-22(28)19-10-9-18(13-20(19)23(26)29)24(30)31-14-21(27)25-16(3)17-7-5-4-6-8-17/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,25,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -6.14356  SlogP: 3.4584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262063  Sterimol/B1: 3.40308  Sterimol/B2: 3.67802  Sterimol/B3: 3.94073
  Sterimol/B4: 4.8609  Sterimol/L: 24.3589 
 
 Surface and Volume Properties
  Accessible surface: 759.497  Positive charged surface: 455.9  Negative charged surface: 303.597  Volume: 409.125
  Hydrophobic surface: 544.352  Hydrophilic surface: 215.145
 
 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.