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PUBCHEM-ZINC05488099

 MMsINC code: MMs03283772
Type: Neutral
Formula: C28H26N2O
SMILES:   O(Cc1ccccc1)c1cc2n(ccc2cc1C1CCCc2c1[nH]c1c2cccc1)C
InChI:   InChI=1/C28H26N2O/c1-30-15-14-20-16-24(27(17-26(20)30)31-18-19-8-3-2-4-9-19)23-12-7-11-22-21-10-5-6-13-25(21)29-28(22)23/h2-6,8-10,13-17,23,29H,7,11-12,18H2,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.529 g/mol  logS: -6.40824  SlogP: 7.33237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245421  Sterimol/B1: 3.0179  Sterimol/B2: 4.52038  Sterimol/B3: 6.17743
  Sterimol/B4: 11.78  Sterimol/L: 15.5712 
 
 Surface and Volume Properties
  Accessible surface: 721.694  Positive charged surface: 457.678  Negative charged surface: 254.122  Volume: 415.25
  Hydrophobic surface: 681.433  Hydrophilic surface: 40.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.