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PUBCHEM-ZINC00597966

 MMsINC code: MMs02711345
Type: Neutral
Formula: C25H26N2O4
SMILES:   O1C2=C(C(N3CCCC3=O)C(O)C1(C)C)C(=O)N(c1c2cccc1)Cc1ccccc1
InChI:   InChI=1/C25H26N2O4/c1-25(2)23(29)21(26-14-8-13-19(26)28)20-22(31-25)17-11-6-7-12-18(17)27(24(20)30)15-16-9-4-3-5-10-16/h3-7,9-12,21,23,29H,8,13-15H2,1-2H3/t21-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -4.87293  SlogP: 3.3716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201288  Sterimol/B1: 4.19934  Sterimol/B2: 5.20549  Sterimol/B3: 5.38891
  Sterimol/B4: 6.39548  Sterimol/L: 14.6558 
 
 Surface and Volume Properties
  Accessible surface: 639.799  Positive charged surface: 404.478  Negative charged surface: 235.32  Volume: 395.75
  Hydrophobic surface: 537.418  Hydrophilic surface: 102.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.