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ASINEX-ZINC04855829

 MMsINC code: MMs00384630
Type: Ionized
Formula: C22H28FN6O+
SMILES:   Fc1ccccc1N1CC[NH+](CC1)C(c1ccc(OC)cc1)c1nnnn1C(C)C
InChI:   InChI=1/C22H27FN6O/c1-16(2)29-22(24-25-26-29)21(17-8-10-18(30-3)11-9-17)28-14-12-27(13-15-28)20-7-5-4-6-19(20)23/h4-11,16,21H,12-15H2,1-3H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -3.54662  SlogP: 2.0872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973946  Sterimol/B1: 3.72319  Sterimol/B2: 4.05099  Sterimol/B3: 5.13968
  Sterimol/B4: 9.04961  Sterimol/L: 16.8709 
 
 Surface and Volume Properties
  Accessible surface: 680.389  Positive charged surface: 455.834  Negative charged surface: 190.731  Volume: 406
  Hydrophobic surface: 589.055  Hydrophilic surface: 91.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00384629
ASINEX-ZINC04855829