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PUBCHEM-ZINC01289949

 MMsINC code: MMs02795113
Type: Neutral
Formula: C23H26N2O4
SMILES:   O=C1N(CC(C1)C(OC(C(=O)Nc1cc(ccc1C)C)C)=O)c1cc(ccc1)C
InChI:   InChI=1/C23H26N2O4/c1-14-6-5-7-19(10-14)25-13-18(12-21(25)26)23(28)29-17(4)22(27)24-20-11-15(2)8-9-16(20)3/h5-11,17-18H,12-13H2,1-4H3,(H,24,27)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9185 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: 0.0368033  Sterimol/B1: 3.87379  Sterimol/B2: 3.87534  Sterimol/B3: 4.00581
  Sterimol/B4: 5.80811  Sterimol/L: 21.4389 
 
 Surface and Volume Properties
  Accessible surface: 708.576  Positive charged surface: 431.432  Negative charged surface: 277.144  Volume: 387.625
  Hydrophobic surface: 599.5  Hydrophilic surface: 109.076
 
 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.