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IBS-ZINC02325744

 MMsINC code: MMs01832912
Type: Ionized
Formula: C22H25N4O3+
SMILES:   o1cccc1C(=O)N\C(=C/c1c2c(n(c1)C)cccc2)\C(=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C22H24N4O3/c1-24-9-11-26(12-10-24)22(28)18(23-21(27)20-8-5-13-29-20)14-16-15-25(2)19-7-4-3-6-17(16)19/h3-8,13-15H,9-12H2,1-2H3,(H,23,27)/p+1/b18-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.467 g/mol  logS: -3.89468  SlogP: 1.2583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117321  Sterimol/B1: 4.22018  Sterimol/B2: 4.58674  Sterimol/B3: 6.65489
  Sterimol/B4: 7.07105  Sterimol/L: 15.8859 
 
 Surface and Volume Properties
  Accessible surface: 664.156  Positive charged surface: 456.893  Negative charged surface: 202.643  Volume: 386.625
  Hydrophobic surface: 559.021  Hydrophilic surface: 105.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01832911
IBS-ZINC02325744