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CHEMDIV-ZINC04563805

MMsINC code: MMs00937598

Type: Neutral
Formula: C28H26N2O2
SMILES:   O=C1N2C(c3c(CC2)cccc3)C(c2c1cccc2)C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C28H26N2O2/c31-27(29-24-15-7-10-18-8-1-3-11-20(18)24)25-22-13-5-6-14-23(22)28(32)30-17-16-19-9-2-4-12-21(19)26(25)30/h1-6,8-9,11-14,24-26H,7,10,15-17H2,(H,29,31)/t24-,25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=121.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.528 g/mol  logS: -6.27655  SlogP: 4.90814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115095  Sterimol/B1: 2.81543  Sterimol/B2: 3.22228  Sterimol/B3: 5.17266
  Sterimol/B4: 9.92852  Sterimol/L: 14.4711 
 
 Surface and Volume Properties
  Accessible surface: 651.44  Positive charged surface: 399.621  Negative charged surface: 251.819  Volume: 413.875
  Hydrophobic surface: 594.884  Hydrophilic surface: 56.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.