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CHEMBLOCK-ZINC03627144

 MMsINC code: MMs00539066
Type: Neutral
Formula: C21H20N7+
SMILES:   [nH+]1ccn(c1)-c1nc(nc(n1)NCC=C)N(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H19N7/c1-2-13-23-19-24-20(27-15-14-22-16-27)26-21(25-19)28(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h2-12,14-16H,1,13H2,(H,23,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.6035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.44 g/mol  logS: -6.42094  SlogP: 3.5441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836692  Sterimol/B1: 2.59733  Sterimol/B2: 4.6767  Sterimol/B3: 4.84454
  Sterimol/B4: 9.94906  Sterimol/L: 15.362 
 
 Surface and Volume Properties
  Accessible surface: 670.117  Positive charged surface: 468.449  Negative charged surface: 201.668  Volume: 367.25
  Hydrophobic surface: 457.01  Hydrophilic surface: 213.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs00539067
CHEMBLOCK-ZINC03627144