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IBS-ZINC05577242

 MMsINC code: MMs01957039
Type: Neutral
Formula: C21H22N4O4
SMILES:   o1nc(nc1CCC(=O)Nc1ccc([N+](=O)[O-])cc1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H22N4O4/c1-21(2,3)15-6-4-14(5-7-15)20-23-19(29-24-20)13-12-18(26)22-16-8-10-17(11-9-16)25(27)28/h4-11H,12-13H2,1-3H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=121.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -7.90692  SlogP: 4.51357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029871  Sterimol/B1: 2.25444  Sterimol/B2: 3.95733  Sterimol/B3: 4.53375
  Sterimol/B4: 4.92395  Sterimol/L: 23.4725 
 
 Surface and Volume Properties
  Accessible surface: 683.196  Positive charged surface: 377.055  Negative charged surface: 306.141  Volume: 369.5
  Hydrophobic surface: 459.336  Hydrophilic surface: 223.86
 
 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.