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OTAVA-ZINC01167462

 MMsINC code: MMs02559268
Type: Tautomer
Formula: C24H22N4O6
SMILES:   O(C)c1ccc(cc1)C(=O)C1C(N(CCCn2ccnc2)C(=O)C1=O)c1cc([N+](=O)[
O-])ccc1
InChI:   InChI=1/C24H22N4O6/c1-34-19-8-6-16(7-9-19)22(29)20-21(17-4-2-5-18(14-17)28(32)33)27(24(31)23(20)30)12-3-11-26-13-10-25-15-26/h2,4-10,13-15,20-21H,3,11-12H2,1H3/t20-,21+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.462 g/mol  logS: -5.09589  SlogP: 3.2036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980534  Sterimol/B1: 2.06512  Sterimol/B2: 5.70835  Sterimol/B3: 6.08025
  Sterimol/B4: 6.8435  Sterimol/L: 19.4369 
 
 Surface and Volume Properties
  Accessible surface: 713.745  Positive charged surface: 423.503  Negative charged surface: 290.242  Volume: 413.875
  Hydrophobic surface: 491.66  Hydrophilic surface: 222.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02559267
OTAVA-ZINC01167462