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ASINEX-ZINC04902561

 MMsINC code: MMs00399471
Type: Neutral
Formula: C24H22FN6+
SMILES:   Fc1cc(ccc1)-c1nn2c(N=C(C=C2NCCCn2cc[nH+]c2)c2ccccc2)c1
InChI:   InChI=1/C24H21FN6/c25-20-9-4-8-19(14-20)22-16-24-28-21(18-6-2-1-3-7-18)15-23(31(24)29-22)27-10-5-12-30-13-11-26-17-30/h1-4,6-9,11,13-17,27H,5,10,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.48 g/mol  logS: -5.95295  SlogP: 4.1839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361184  Sterimol/B1: 2.43504  Sterimol/B2: 3.49368  Sterimol/B3: 3.65504
  Sterimol/B4: 14.9734  Sterimol/L: 17.3414 
 
 Surface and Volume Properties
  Accessible surface: 738.368  Positive charged surface: 491.409  Negative charged surface: 246.959  Volume: 403
  Hydrophobic surface: 589.906  Hydrophilic surface: 148.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00399472
ASINEX-ZINC04902561