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PUBCHEM-ZINC05977056

 MMsINC code: MMs03472475
Type: Ionized
Formula: C22H32N5O2+
SMILES:   o1cc(nc1C(N)Cc1c2c([nH]c1)cccc2)C(=O)NCC[NH+](C(C)C)C(C)C
InChI:   InChI=1/C22H31N5O2/c1-14(2)27(15(3)4)10-9-24-21(28)20-13-29-22(26-20)18(23)11-16-12-25-19-8-6-5-7-17(16)19/h5-8,12-15,18,25H,9-11,23H2,1-4H3,(H,24,28)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.531 g/mol  logS: -3.29681  SlogP: 1.92537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416411  Sterimol/B1: 3.37881  Sterimol/B2: 4.14585  Sterimol/B3: 4.54963
  Sterimol/B4: 7.84581  Sterimol/L: 19.5052 
 
 Surface and Volume Properties
  Accessible surface: 730.65  Positive charged surface: 486.783  Negative charged surface: 239.234  Volume: 411
  Hydrophobic surface: 501.283  Hydrophilic surface: 229.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03472474
PUBCHEM-ZINC05977056