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COMGENEX-ZINC04920587

 MMsINC code: MMs01168993
Type: Neutral
Formula: C24H36N4O2
SMILES:   O=C(N(CC(C)C)CC(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccccc1)CCCC
InChI:   InChI=1/C24H36N4O2/c1-7-8-14-23(30)27(16-18(2)3)17-22(29)25-21-15-20(24(4,5)6)26-28(21)19-12-10-9-11-13-19/h9-13,15,18H,7-8,14,16-17H2,1-6H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=122.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.578 g/mol  logS: -5.00774  SlogP: 4.7831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142059  Sterimol/B1: 2.299  Sterimol/B2: 3.42006  Sterimol/B3: 7.59047
  Sterimol/B4: 9.55951  Sterimol/L: 16.9993 
 
 Surface and Volume Properties
  Accessible surface: 773.831  Positive charged surface: 507.579  Negative charged surface: 266.252  Volume: 437.875
  Hydrophobic surface: 610.198  Hydrophilic surface: 163.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.