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VITASM-ZINC04740266

 MMsINC code: MMs03963392
Type: Neutral
Formula: C28H28N2O2
SMILES:   O(c1ccc(\N=C/2\c3cc(cc4c3N(C\2=O)C(CC4C)(C)C)CC)cc1)c1ccccc1
InChI:   InChI=1/C28H28N2O2/c1-5-19-15-23-18(2)17-28(3,4)30-26(23)24(16-19)25(27(30)31)29-20-11-13-22(14-12-20)32-21-9-7-6-8-10-21/h6-16,18H,5,17H2,1-4H3/b29-25+/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=139.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -8.18049  SlogP: 6.79447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561246  Sterimol/B1: 2.39731  Sterimol/B2: 2.84113  Sterimol/B3: 5.15717
  Sterimol/B4: 9.12813  Sterimol/L: 18.6061 
 
 Surface and Volume Properties
  Accessible surface: 693.789  Positive charged surface: 430.934  Negative charged surface: 262.854  Volume: 428
  Hydrophobic surface: 569.587  Hydrophilic surface: 124.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.