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PUBCHEM-ZINC00627376

 MMsINC code: MMs02715478
Type: Neutral
Formula: C25H22N2O4
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccccc1C(=O)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C25H22N2O4/c28-23(18-11-3-4-12-19(18)25(30)31)27-22-14-6-5-13-20(22)24(29)26-21-15-7-9-16-8-1-2-10-17(16)21/h1-10,13-15,18-19H,11-12H2,(H,26,29)(H,27,28)(H,30,31)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -5.36214  SlogP: 4.6976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101157  Sterimol/B1: 3.2264  Sterimol/B2: 4.1428  Sterimol/B3: 5.38294
  Sterimol/B4: 7.14877  Sterimol/L: 17.5969 
 
 Surface and Volume Properties
  Accessible surface: 666.531  Positive charged surface: 394.162  Negative charged surface: 262.012  Volume: 388.125
  Hydrophobic surface: 546.109  Hydrophilic surface: 120.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02715479
PUBCHEM-ZINC00627376