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PUBCHEM-ZINC06488675

 MMsINC code: MMs03763416
Type: Neutral
Formula: C25H21NO4
SMILES:   O=C1c2c3c(n(c2CC(C)C1C(OC)=O)Cc1ccccc1)-c1c(cccc1)C3=O
InChI:   InChI=1/C25H21NO4/c1-14-12-18-20(24(28)19(14)25(29)30-2)21-22(16-10-6-7-11-17(16)23(21)27)26(18)13-15-8-4-3-5-9-15/h3-11,14,19H,12-13H2,1-2H3/t14-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.446 g/mol  logS: -5.83584  SlogP: 4.17827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286533  Sterimol/B1: 2.48027  Sterimol/B2: 3.60419  Sterimol/B3: 8.14428
  Sterimol/B4: 8.8176  Sterimol/L: 13.8778 
 
 Surface and Volume Properties
  Accessible surface: 621.763  Positive charged surface: 379.518  Negative charged surface: 242.245  Volume: 376.875
  Hydrophobic surface: 490.539  Hydrophilic surface: 131.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.