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IBS-ZINC02151794

 MMsINC code: MMs01796040
Type: Ionized
Formula: C22H23N4O2+
SMILES:   O1c2c(C=C(\C=N\NC(=O)C([NH3+])Cc3c4c([nH]c3)cccc4)C1C)cccc2
InChI:   InChI=1/C22H22N4O2/c1-14-16(10-15-6-2-5-9-21(15)28-14)13-25-26-22(27)19(23)11-17-12-24-20-8-4-3-7-18(17)20/h2-10,12-14,19,24H,11,23H2,1H3,(H,26,27)/p+1/b25-13+/t14-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.452 g/mol  logS: -4.59833  SlogP: 2.28737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354626  Sterimol/B1: 2.36166  Sterimol/B2: 2.38729  Sterimol/B3: 5.11392
  Sterimol/B4: 7.04482  Sterimol/L: 21.4622 
 
 Surface and Volume Properties
  Accessible surface: 685.368  Positive charged surface: 431.959  Negative charged surface: 250.575  Volume: 370.5
  Hydrophobic surface: 491.365  Hydrophilic surface: 194.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs01796039
IBS-ZINC02151794