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CHEMDIV-ZINC06901320

 MMsINC code: MMs01059224
Type: Neutral
Formula: C25H26N2O4
SMILES:   o1cccc1CCNCc1c2c(n(Cc3ccc(OC)cc3)c1C(O)=O)cc(cc2)C
InChI:   InChI=1/C25H26N2O4/c1-17-5-10-21-22(15-26-12-11-20-4-3-13-31-20)24(25(28)29)27(23(21)14-17)16-18-6-8-19(30-2)9-7-18/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)=81.2892 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: 0.0581606  Sterimol/B1: 2.37935  Sterimol/B2: 3.75115  Sterimol/B3: 4.34576
  Sterimol/B4: 10.2339  Sterimol/L: 20.6454 
 
 Surface and Volume Properties
  Accessible surface: 723.982  Positive charged surface: 463.623  Negative charged surface: 256.434  Volume: 412.375
  Hydrophobic surface: 605.135  Hydrophilic surface: 118.847
 
 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.