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IBS-ZINC06764318

 MMsINC code: MMs01971673
Type: Neutral
Formula: C21H25N6+
SMILES:   [NH+]1(CCN(CC1)C=1n2ncc(c2N=C(C=1)C(C)C)-c1ccccc1)CC#N
InChI:   InChI=1/C21H24N6/c1-16(2)19-14-20(26-12-10-25(9-8-22)11-13-26)27-21(24-19)18(15-23-27)17-6-4-3-5-7-17/h3-7,14-16H,9-13H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.473 g/mol  logS: -4.39288  SlogP: 1.81468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786618  Sterimol/B1: 2.41791  Sterimol/B2: 2.87162  Sterimol/B3: 4.83249
  Sterimol/B4: 9.90821  Sterimol/L: 18.3152 
 
 Surface and Volume Properties
  Accessible surface: 650.518  Positive charged surface: 463.288  Negative charged surface: 187.23  Volume: 372.125
  Hydrophobic surface: 491.062  Hydrophilic surface: 159.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01971674
IBS-ZINC06764318