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IBS-ZINC05156045

 MMsINC code: MMs01925029
Type: Ionized
Formula: C21H26FN6O+
SMILES:   Fc1cc2c3ncnc(N4CCC([NH+]5CCCCC5)(CC4)C(=O)N)c3[nH]c2cc1
InChI:   InChI=1/C21H25FN6O/c22-14-4-5-16-15(12-14)17-18(26-16)19(25-13-24-17)27-10-6-21(7-11-27,20(23)29)28-8-2-1-3-9-28/h4-5,12-13,26H,1-3,6-11H2,(H2,23,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -4.38536  SlogP: 1.1433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954336  Sterimol/B1: 2.47361  Sterimol/B2: 3.73227  Sterimol/B3: 4.58278
  Sterimol/B4: 8.23278  Sterimol/L: 16.7036 
 
 Surface and Volume Properties
  Accessible surface: 634.124  Positive charged surface: 445.461  Negative charged surface: 183.004  Volume: 376
  Hydrophobic surface: 463.204  Hydrophilic surface: 170.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01925028
IBS-ZINC05156045