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NCID-ZINC04773567

 MMsINC code: MMs02403381
Type: Neutral
Formula: C25H23NO4
SMILES:   Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1Cc1ccc(N(CC)CC)cc1
InChI:   InChI=1/C25H23NO4/c1-3-26(4-2)17-11-9-15(10-12-17)13-16-14-20(27)21-22(23(16)28)25(30)19-8-6-5-7-18(19)24(21)29/h5-12,14,27-28H,3-4,13H2,1-2H3

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Potential Energy
Epot(MMFF94)=122.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -5.54586  SlogP: 4.31017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948934  Sterimol/B1: 2.48523  Sterimol/B2: 3.10255  Sterimol/B3: 5.27631
  Sterimol/B4: 8.36937  Sterimol/L: 18.3248 
 
 Surface and Volume Properties
  Accessible surface: 651.566  Positive charged surface: 420.617  Negative charged surface: 230.949  Volume: 388.625
  Hydrophobic surface: 466.876  Hydrophilic surface: 184.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.