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PUBCHEM-ZINC00745202

 MMsINC code: MMs02736227
Type: Neutral
Formula: C24H26N4O3
SMILES:   O=C(Nc1n(nc(c1)C(C)(C)C)-c1cccc(C)c1C)\C=C\c1ccc([N+](=O)[O-
])cc1
InChI:   InChI=1/C24H26N4O3/c1-16-7-6-8-20(17(16)2)27-22(15-21(26-27)24(3,4)5)25-23(29)14-11-18-9-12-19(13-10-18)28(30)31/h6-15H,1-5H3,(H,25,29)/b14-11+

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Potential Energy
Epot(MMFF94)=151.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -6.66918  SlogP: 5.34674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433722  Sterimol/B1: 2.47396  Sterimol/B2: 2.62831  Sterimol/B3: 4.62997
  Sterimol/B4: 11.1675  Sterimol/L: 19.0315 
 
 Surface and Volume Properties
  Accessible surface: 723.365  Positive charged surface: 376.027  Negative charged surface: 347.338  Volume: 409.375
  Hydrophobic surface: 551.892  Hydrophilic surface: 171.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.