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CHEMDIV-ZINC06803841

 MMsINC code: MMs01030996
Type: Neutral
Formula: C28H28N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNCCc1ccc(cc1)C)Cc1ccc(cc1)C=C
InChI:   InChI=1/C28H28N2O2/c1-3-21-12-14-23(15-13-21)19-30-26-7-5-4-6-24(26)25(27(30)28(31)32)18-29-17-16-22-10-8-20(2)9-11-22/h3-15,29H,1,16-19H2,2H3,(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -6.59949  SlogP: 6.20429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487328  Sterimol/B1: 3.20315  Sterimol/B2: 3.81362  Sterimol/B3: 5.17469
  Sterimol/B4: 7.71816  Sterimol/L: 22.4318 
 
 Surface and Volume Properties
  Accessible surface: 754.953  Positive charged surface: 441.637  Negative charged surface: 308.589  Volume: 437.75
  Hydrophobic surface: 623.761  Hydrophilic surface: 131.192
 
 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.