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PUBCHEM-ZINC04172528

 MMsINC code: MMs03095937
Type: Neutral
Formula: C26H25N3O4
SMILES:   O1c2cc(ccc2OC1)CNC(=O)CC(c1cc(OC)ccc1)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C26H25N3O4/c1-17-8-9-29-22(15-27-25(29)10-17)21(19-4-3-5-20(12-19)31-2)13-26(30)28-14-18-6-7-23-24(11-18)33-16-32-23/h3-12,15,21H,13-14,16H2,1-2H3,(H,28,30)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=102.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.503 g/mol  logS: -4.6044  SlogP: 4.6128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728048  Sterimol/B1: 2.56858  Sterimol/B2: 3.13752  Sterimol/B3: 5.08689
  Sterimol/B4: 10.9378  Sterimol/L: 20.4894 
 
 Surface and Volume Properties
  Accessible surface: 756.167  Positive charged surface: 512.335  Negative charged surface: 243.832  Volume: 423
  Hydrophobic surface: 629.894  Hydrophilic surface: 126.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.