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CHEMDIV-ZINC06901328

 MMsINC code: MMs01059232
Type: Neutral
Formula: C28H28N2O2
SMILES:   OC(=O)c1n(c2c(ccc(c2)C)c1CNCc1ccc(cc1)C)Cc1ccc(cc1)C=C
InChI:   InChI=1/C28H28N2O2/c1-4-21-10-12-23(13-11-21)18-30-26-15-20(3)7-14-24(26)25(27(30)28(31)32)17-29-16-22-8-5-19(2)6-9-22/h4-15,29H,1,16-18H2,2-3H3,(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -7.01194  SlogP: 6.73664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605411  Sterimol/B1: 2.75998  Sterimol/B2: 4.82658  Sterimol/B3: 5.32428
  Sterimol/B4: 7.61258  Sterimol/L: 21.605 
 
 Surface and Volume Properties
  Accessible surface: 756.164  Positive charged surface: 438.698  Negative charged surface: 311.766  Volume: 438.375
  Hydrophobic surface: 618.515  Hydrophilic surface: 137.649
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.