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CHEMBRIDGE-ZINC01789793

 MMsINC code: MMs00697691
Type: Neutral
Formula: C26H26N2O3
SMILES:   OCCCNC(=O)/C(/NC(=O)C(c1ccccc1)c1ccccc1)=C/c1ccccc1
InChI:   InChI=1/C26H26N2O3/c29-18-10-17-27-25(30)23(19-20-11-4-1-5-12-20)28-26(31)24(21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,19,24,29H,10,17-18H2,(H,27,30)(H,28,31)/b23-19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -5.74601  SlogP: 3.4744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228994  Sterimol/B1: 2.55879  Sterimol/B2: 4.32519  Sterimol/B3: 7.02031
  Sterimol/B4: 11.6852  Sterimol/L: 16.6196 
 
 Surface and Volume Properties
  Accessible surface: 732.384  Positive charged surface: 445.84  Negative charged surface: 286.544  Volume: 413.625
  Hydrophobic surface: 631.267  Hydrophilic surface: 101.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.