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ASINEX-ZINC01368926

 MMsINC code: MMs00250078
Type: Neutral
Formula: C20H18FN4+
SMILES:   Fc1ccc(cc1)CNC=1n2c3c([nH+]c2N=C2C=1CCC2)cccc3
InChI:   InChI=1/C20H17FN4/c21-14-10-8-13(9-11-14)12-22-19-15-4-3-6-16(15)23-20-24-17-5-1-2-7-18(17)25(19)20/h1-2,5,7-11,22H,3-4,6,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.39 g/mol  logS: -5.46161  SlogP: 4.0893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729073  Sterimol/B1: 2.49126  Sterimol/B2: 3.35762  Sterimol/B3: 3.66228
  Sterimol/B4: 9.99639  Sterimol/L: 14.6652 
 
 Surface and Volume Properties
  Accessible surface: 564.271  Positive charged surface: 358.006  Negative charged surface: 206.264  Volume: 317.5
  Hydrophobic surface: 467.443  Hydrophilic surface: 96.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00250079
ASINEX-ZINC01368926