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PEAKDALE-ZINC01736616

 MMsINC code: MMs02614173
Type: Neutral
Formula: C22H22FN6+
SMILES:   Fc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCCCn2cc[nH+]c2)c1)C
InChI:   InChI=1/C22H21FN6/c1-16-27-21(12-22(28-16)26-7-2-9-29-10-8-24-15-29)19-11-18(13-25-14-19)17-3-5-20(23)6-4-17/h3-6,8,10-15H,2,7,9H2,1H3,(H,26,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.458 g/mol  logS: -4.7161  SlogP: 4.03732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428867  Sterimol/B1: 2.14152  Sterimol/B2: 3.00836  Sterimol/B3: 5.04309
  Sterimol/B4: 8.94718  Sterimol/L: 22.3775 
 
 Surface and Volume Properties
  Accessible surface: 721.061  Positive charged surface: 524.595  Negative charged surface: 186.607  Volume: 379.5
  Hydrophobic surface: 528.249  Hydrophilic surface: 192.812
 
 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


MMs02614174
PEAKDALE-ZINC01736616