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IBS-ZINC02403014

 MMsINC code: MMs01852577
Type: Neutral
Formula: C25H28N7S+
SMILES:   S=C(Nc1ccc(cc1)C)N(CCc1c2c([nH]c1)cccc2)C(=[NH2+])Nc1nc(cc(n
1)C)C
InChI:   InChI=1/C25H27N7S/c1-16-8-10-20(11-9-16)30-25(33)32(23(26)31-24-28-17(2)14-18(3)29-24)13-12-19-15-27-22-7-5-4-6-21(19)22/h4-11,14-15,27H,12-13H2,1-3H3,(H,30,33)(H2,26,28,29,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.6747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.614 g/mol  logS: -7.51049  SlogP: 3.35183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104457  Sterimol/B1: 2.14467  Sterimol/B2: 4.31195  Sterimol/B3: 4.74332
  Sterimol/B4: 12.4329  Sterimol/L: 18.2799 
 
 Surface and Volume Properties
  Accessible surface: 749.211  Positive charged surface: 465.882  Negative charged surface: 278.484  Volume: 455.875
  Hydrophobic surface: 586.581  Hydrophilic surface: 162.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs01852578
IBS-ZINC02403014