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SPECS-ZINC02052848

 MMsINC code: MMs03935458
Type: Neutral
Formula: C28H21N3O
SMILES:   O\1c2c(C=C(/C/1=N/c1cc(C)c(cc1)C)c1[nH]c3c(n1)cccc3)c1c(cc2)
cccc1
InChI:   InChI=1/C28H21N3O/c1-17-11-13-20(15-18(17)2)29-28-23(27-30-24-9-5-6-10-25(24)31-27)16-22-21-8-4-3-7-19(21)12-14-26(22)32-28/h3-16H,1-2H3,(H,30,31)/b29-28-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.496 g/mol  logS: -9.54436  SlogP: 6.99614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639648  Sterimol/B1: 3.30271  Sterimol/B2: 4.59369  Sterimol/B3: 7.20106
  Sterimol/B4: 9.62367  Sterimol/L: 15.9089 
 
 Surface and Volume Properties
  Accessible surface: 705.319  Positive charged surface: 395.497  Negative charged surface: 298.894  Volume: 409.75
  Hydrophobic surface: 669.44  Hydrophilic surface: 35.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.