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ENAMINE-ZINC03525643

 MMsINC code: MMs01491465
Type: Neutral
Formula: C24H24N2O5
SMILES:   O=C1N(CC=C)C(=O)c2c1cc(cc2)C(OCC(=O)N(Cc1ccccc1)C(C)C)=O
InChI:   InChI=1/C24H24N2O5/c1-4-12-25-22(28)19-11-10-18(13-20(19)23(25)29)24(30)31-15-21(27)26(16(2)3)14-17-8-6-5-7-9-17/h4-11,13,16H,1,12,14-15H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.465 g/mol  logS: -5.30159  SlogP: 3.329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324281  Sterimol/B1: 2.21412  Sterimol/B2: 3.8088  Sterimol/B3: 4.97962
  Sterimol/B4: 7.38696  Sterimol/L: 21.3109 
 
 Surface and Volume Properties
  Accessible surface: 712.235  Positive charged surface: 414.515  Negative charged surface: 297.72  Volume: 405.25
  Hydrophobic surface: 476.876  Hydrophilic surface: 235.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.