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NCID-ZINC01623008

 MMsINC code: MMs02270524
Type: Neutral
Formula: C28H24N2O
SMILES:   O=C(N1c2c(CC1c1c3c([nH]c1C)cccc3)cccc2)\C=C\C=C\c1ccccc1
InChI:   InChI=1/C28H24N2O/c1-20-28(23-15-7-8-16-24(23)29-20)26-19-22-14-6-9-17-25(22)30(26)27(31)18-10-5-13-21-11-3-2-4-12-21/h2-18,26,29H,19H2,1H3/b13-5+,18-10+/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.513 g/mol  logS: -7.44248  SlogP: 6.47179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793302  Sterimol/B1: 2.44494  Sterimol/B2: 5.35865  Sterimol/B3: 5.85275
  Sterimol/B4: 6.41  Sterimol/L: 18.8638 
 
 Surface and Volume Properties
  Accessible surface: 680.84  Positive charged surface: 379.254  Negative charged surface: 299.382  Volume: 412.125
  Hydrophobic surface: 633.96  Hydrophilic surface: 46.88
 
 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.