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PUBCHEM-ZINC01289409

 MMsINC code: MMs02794968
Type: Neutral
Formula: C23H26N2O4
SMILES:   O=C1N(CC(C1)C(OC(C(=O)Nc1ccc(cc1)C)C)=O)c1ccc(cc1C)C
InChI:   InChI=1/C23H26N2O4/c1-14-5-8-19(9-6-14)24-22(27)17(4)29-23(28)18-12-21(26)25(13-18)20-10-7-15(2)11-16(20)3/h5-11,17-18H,12-13H2,1-4H3,(H,24,27)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -5.10834  SlogP: 3.53516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322304  Sterimol/B1: 2.81278  Sterimol/B2: 3.7886  Sterimol/B3: 4.32628
  Sterimol/B4: 5.88131  Sterimol/L: 22.9931 
 
 Surface and Volume Properties
  Accessible surface: 721.555  Positive charged surface: 436.151  Negative charged surface: 285.405  Volume: 389.625
  Hydrophobic surface: 600.282  Hydrophilic surface: 121.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.