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PUBCHEM-ZINC03696298

 MMsINC code: MMs03046309
Type: Ionized
Formula: C18H24IN4+
SMILES:   Ic1ccc(-n2nc(c3CCNc23)C2CC[NH+](CC2)CC)cc1
InChI:   InChI=1/C18H23IN4/c1-2-22-11-8-13(9-12-22)17-16-7-10-20-18(16)23(21-17)15-5-3-14(19)4-6-15/h3-6,13,20H,2,7-12H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.322 g/mol  logS: -3.6375  SlogP: 2.22707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614631  Sterimol/B1: 2.90708  Sterimol/B2: 4.43591  Sterimol/B3: 5.3618
  Sterimol/B4: 7.33443  Sterimol/L: 17.2505 
 
 Surface and Volume Properties
  Accessible surface: 620.635  Positive charged surface: 403.233  Negative charged surface: 217.402  Volume: 344.5
  Hydrophobic surface: 540.432  Hydrophilic surface: 80.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03046308
PUBCHEM-ZINC03696298