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COMGENEX-ZINC04929739

 MMsINC code: MMs01170874
Type: Neutral
Formula: C23H34N4O2
SMILES:   O=C(Nc1n(nc(c1)C(C)(C)C)-c1cc(ccc1)C)CCC(=O)NCCCCC
InChI:   InChI=1/C23H34N4O2/c1-6-7-8-14-24-21(28)12-13-22(29)25-20-16-19(23(3,4)5)26-27(20)18-11-9-10-17(2)15-18/h9-11,15-16H,6-8,12-14H2,1-5H3,(H,24,28)(H,25,29)

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Potential Energy
Epot(MMFF94)=85.6875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -4.94059  SlogP: 4.50332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214947  Sterimol/B1: 3.35008  Sterimol/B2: 3.78958  Sterimol/B3: 6.71462
  Sterimol/B4: 6.74459  Sterimol/L: 22.3833 
 
 Surface and Volume Properties
  Accessible surface: 779.2  Positive charged surface: 535.739  Negative charged surface: 243.461  Volume: 420.875
  Hydrophobic surface: 622.536  Hydrophilic surface: 156.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.