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IBS-ZINC05206241

 MMsINC code: MMs01929950
Type: Neutral
Formula: C26H28N5+
SMILES:   [NH+]1(CCN(CC1)C=1n2ncc(c2N=C(C=1)c1ccccc1)-c1ccccc1)CC(C)=C
InChI:   InChI=1/C26H27N5/c1-20(2)19-29-13-15-30(16-14-29)25-17-24(22-11-7-4-8-12-22)28-26-23(18-27-31(25)26)21-9-5-3-6-10-21/h3-12,17-18H,1,13-16,19H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.545 g/mol  logS: -5.88569  SlogP: 3.2595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422554  Sterimol/B1: 3.03048  Sterimol/B2: 3.90738  Sterimol/B3: 7.03547
  Sterimol/B4: 7.21786  Sterimol/L: 17.8219 
 
 Surface and Volume Properties
  Accessible surface: 720.026  Positive charged surface: 478.244  Negative charged surface: 241.783  Volume: 427.25
  Hydrophobic surface: 646.134  Hydrophilic surface: 73.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01929951
IBS-ZINC05206241