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CHEMDIV-ZINC06794620

 MMsINC code: MMs01024828
Type: Neutral
Formula: C25H26N2O4
SMILES:   o1cccc1CCNCc1c2c(n(Cc3ccc(cc3)C)c1C(O)=O)cc(OC)cc2
InChI:   InChI=1/C25H26N2O4/c1-17-5-7-18(8-6-17)16-27-23-14-20(30-2)9-10-21(23)22(24(27)25(28)29)15-26-12-11-19-4-3-13-31-19/h3-10,13-14,26H,11-12,15-16H2,1-2H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -5.30475  SlogP: 5.16289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573934  Sterimol/B1: 2.12123  Sterimol/B2: 2.86378  Sterimol/B3: 5.76246
  Sterimol/B4: 10.6935  Sterimol/L: 19.8817 
 
 Surface and Volume Properties
  Accessible surface: 728.872  Positive charged surface: 463.449  Negative charged surface: 260.003  Volume: 411.125
  Hydrophobic surface: 609.842  Hydrophilic surface: 119.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.