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PUBCHEM-ZINC06417288

 MMsINC code: MMs03718381
Type: Neutral
Formula: C22H32N5O2+
SMILES:   O=C1N(CCC[N+](C)(C)C)C(=O)C2C1C(N1C2CCC1)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C22H32N5O2/c1-27(2,3)13-5-12-26-21(28)17-16-6-4-11-25(16)19(18(17)22(26)29)14-7-9-15(10-8-14)20(23)24/h7-10,16-19H,4-6,11-13H2,1-3H3,(H3,23,24)/q+1/t16-,17-,18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=82.5586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.531 g/mol  logS: -2.4954  SlogP: 1.28277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900542  Sterimol/B1: 2.23942  Sterimol/B2: 5.02499  Sterimol/B3: 6.81505
  Sterimol/B4: 7.17298  Sterimol/L: 15.4181 
 
 Surface and Volume Properties
  Accessible surface: 660.634  Positive charged surface: 516.261  Negative charged surface: 144.373  Volume: 396.875
  Hydrophobic surface: 440.622  Hydrophilic surface: 220.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules


MMs03718382
PUBCHEM-ZINC06417288