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ASINEX-ZINC04230436

 MMsINC code: MMs00319483
Type: Neutral
Formula: C24H29FN5+
SMILES:   Fc1ccc(cc1)C=1CC[NH+](CC=1)C(c1ccc(cc1)C)c1nnnn1C(C)(C)C
InChI:   InChI=1/C24H28FN5/c1-17-5-7-20(8-6-17)22(23-26-27-28-30(23)24(2,3)4)29-15-13-19(14-16-29)18-9-11-21(25)12-10-18/h5-13,22H,14-16H2,1-4H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.529 g/mol  logS: -4.74085  SlogP: 3.74422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923827  Sterimol/B1: 2.16254  Sterimol/B2: 3.52489  Sterimol/B3: 5.10474
  Sterimol/B4: 10.9262  Sterimol/L: 17.1635 
 
 Surface and Volume Properties
  Accessible surface: 686.916  Positive charged surface: 406.32  Negative charged surface: 247.432  Volume: 413.375
  Hydrophobic surface: 603.174  Hydrophilic surface: 83.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00319484
ASINEX-ZINC04230436