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ASINEX-ZINC04895163

 MMsINC code: MMs00397573
Type: Neutral
Formula: C18H20FN4+
SMILES:   Fc1ccc(cc1)C[NH+]1CCC(n2nnc3c2cccc3)CC1
InChI:   InChI=1/C18H19FN4/c19-15-7-5-14(6-8-15)13-22-11-9-16(10-12-22)23-18-4-2-1-3-17(18)20-21-23/h1-8,16H,9-13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.384 g/mol  logS: -3.53943  SlogP: 2.3523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894185  Sterimol/B1: 3.37237  Sterimol/B2: 3.86855  Sterimol/B3: 3.97289
  Sterimol/B4: 4.7981  Sterimol/L: 17.6404 
 
 Surface and Volume Properties
  Accessible surface: 560.189  Positive charged surface: 336.182  Negative charged surface: 224.008  Volume: 304.875
  Hydrophobic surface: 491.344  Hydrophilic surface: 68.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs00397574
ASINEX-ZINC04895163