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OTAVA-ZINC06143409

MMsINC code: MMs02605759

Type: Neutral
Formula: C28H28FN3O
SMILES:   Fc1cc2c(nc(C)c(CN3CCN(CC3)C(c3ccccc3)c3ccccc3)c2O)cc1
InChI:   InChI=1/C28H28FN3O/c1-20-25(28(33)24-18-23(29)12-13-26(24)30-20)19-31-14-16-32(17-15-31)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,27H,14-17,19H2,1H3,(H,30,33)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=144.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.55 g/mol  logS: -5.67382  SlogP: 5.65702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908551  Sterimol/B1: 2.28701  Sterimol/B2: 3.08148  Sterimol/B3: 4.92512
  Sterimol/B4: 10.0623  Sterimol/L: 18.2838 
 
 Surface and Volume Properties
  Accessible surface: 715.497  Positive charged surface: 439.094  Negative charged surface: 272.044  Volume: 434.875
  Hydrophobic surface: 668.644  Hydrophilic surface: 46.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02605760
OTAVA-ZINC06143409