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IBS-ZINC00553052

 MMsINC code: MMs01754697
Type: Neutral
Formula: C21H22N5+
SMILES:   [NH+]=1C(C=C(NC=1Nc1nc(c2c(n1)cccc2)-c1ccccc1)C)(C)C
InChI:   InChI=1/C21H21N5/c1-14-13-21(2,3)26-20(22-14)25-19-23-17-12-8-7-11-16(17)18(24-19)15-9-5-4-6-10-15/h4-13H,1-3H3,(H2,22,23,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-44.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.442 g/mol  logS: -6.62702  SlogP: 2.4309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051142  Sterimol/B1: 2.14179  Sterimol/B2: 3.48256  Sterimol/B3: 3.81222
  Sterimol/B4: 9.41957  Sterimol/L: 16.6761 
 
 Surface and Volume Properties
  Accessible surface: 624.168  Positive charged surface: 400.92  Negative charged surface: 217.998  Volume: 346.75
  Hydrophobic surface: 503.935  Hydrophilic surface: 120.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01754698
IBS-ZINC00553052