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PUBCHEM-ZINC04239944

 MMsINC code: MMs03107060
Type: Neutral
Formula: C28H27N3O2
SMILES:   O(C)c1cc(ccc1)-c1nn(-c2cc(ccc2C)C)c(c1)C(=O)N1CCc2c(C1)cccc2
InChI:   InChI=1/C28H27N3O2/c1-19-11-12-20(2)26(15-19)31-27(17-25(29-31)22-9-6-10-24(16-22)33-3)28(32)30-14-13-21-7-4-5-8-23(21)18-30/h4-12,15-17H,13-14,18H2,1-3H3

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Potential Energy
Epot(MMFF94)=154.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.543 g/mol  logS: -6.76357  SlogP: 5.62961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129433  Sterimol/B1: 2.47757  Sterimol/B2: 2.54893  Sterimol/B3: 6.42615
  Sterimol/B4: 12.9208  Sterimol/L: 17.0418 
 
 Surface and Volume Properties
  Accessible surface: 742.857  Positive charged surface: 470.36  Negative charged surface: 272.497  Volume: 436.5
  Hydrophobic surface: 703.149  Hydrophilic surface: 39.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.