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TIMTEC-ZINC00824049

 MMsINC code: MMs03946499
Type: Tautomer
Formula: C24H24N4O+2
SMILES:   O(C)c1ccccc1CC(Cc1[nH+]c2c([nH]1)cccc2)c1[nH+]c2c([nH]1)cccc
2
InChI:   InChI=1/C24H22N4O/c1-29-22-13-7-2-8-16(22)14-17(24-27-20-11-5-6-12-21(20)28-24)15-23-25-18-9-3-4-10-19(18)26-23/h2-13,17H,14-15H2,1H3,(H,25,26)(H,27,28)/p+2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.483 g/mol  logS: -5.45785  SlogP: 3.85494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123015  Sterimol/B1: 2.99615  Sterimol/B2: 3.27027  Sterimol/B3: 5.28854
  Sterimol/B4: 7.4596  Sterimol/L: 17.4069 
 
 Surface and Volume Properties
  Accessible surface: 659.942  Positive charged surface: 439.1  Negative charged surface: 220.842  Volume: 380.375
  Hydrophobic surface: 563.281  Hydrophilic surface: 96.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03946498
TIMTEC-ZINC00824049