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CHEMSTAR-ZINC04123151

 MMsINC code: MMs01107771
Type: Neutral
Formula: C28H24N2O3
SMILES:   OC1(c2c(N(Cc3ccc(cc3)C)C1=O)cccc2)CC(=O)c1cc(-n2cccc2)ccc1
InChI:   InChI=1/C28H24N2O3/c1-20-11-13-21(14-12-20)19-30-25-10-3-2-9-24(25)28(33,27(30)32)18-26(31)22-7-6-8-23(17-22)29-15-4-5-16-29/h2-17,33H,18-19H2,1H3/t28-/m0/s1

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Potential Energy
Epot(MMFF94)=117.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.511 g/mol  logS: -5.78492  SlogP: 5.37102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401627  Sterimol/B1: 2.24654  Sterimol/B2: 3.00169  Sterimol/B3: 4.78005
  Sterimol/B4: 10.1463  Sterimol/L: 19.9279 
 
 Surface and Volume Properties
  Accessible surface: 727.912  Positive charged surface: 383.735  Negative charged surface: 344.177  Volume: 428.875
  Hydrophobic surface: 615.887  Hydrophilic surface: 112.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.