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NCID-ZINC01551834

 MMsINC code: MMs02218974
Type: Tautomer
Formula: C22H29N5+2
SMILES:   [nH+]1ccc2c(cc3c([nH]c4c3cncc4)c2C)c1NCCC[NH+](CC)CC
InChI:   InChI=1/C22H27N5/c1-4-27(5-2)12-6-9-24-22-18-13-17-19-14-23-10-8-20(19)26-21(17)15(3)16(18)7-11-25-22/h7-8,10-11,13-14,26H,4-6,9,12H2,1-3H3,(H,24,25)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.509 g/mol  logS: -3.85655  SlogP: 2.71852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352568  Sterimol/B1: 2.9329  Sterimol/B2: 4.07525  Sterimol/B3: 4.25957
  Sterimol/B4: 9.51246  Sterimol/L: 17.3333 
 
 Surface and Volume Properties
  Accessible surface: 678.905  Positive charged surface: 507.579  Negative charged surface: 149.911  Volume: 382.625
  Hydrophobic surface: 525.48  Hydrophilic surface: 153.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs02218973
NCID-ZINC01551834