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OTAVA-ZINC01936626

 MMsINC code: MMs02570377
Type: Neutral
Formula: C28H28N2O2
SMILES:   O1c2c(cc(cc2)C)/C(=N\c2ccc(N3CCCCC3)cc2)/C=C1c1ccc(OC)cc1
InChI:   InChI=1/C28H28N2O2/c1-20-6-15-27-25(18-20)26(19-28(32-27)21-7-13-24(31-2)14-8-21)29-22-9-11-23(12-10-22)30-16-4-3-5-17-30/h6-15,18-19H,3-5,16-17H2,1-2H3/b29-26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -7.67298  SlogP: 6.54822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261994  Sterimol/B1: 2.17183  Sterimol/B2: 2.87457  Sterimol/B3: 3.49647
  Sterimol/B4: 13.4322  Sterimol/L: 18.3054 
 
 Surface and Volume Properties
  Accessible surface: 734.715  Positive charged surface: 501.751  Negative charged surface: 232.964  Volume: 426.375
  Hydrophobic surface: 702.691  Hydrophilic surface: 32.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.