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IBS-ZINC02429592

 MMsINC code: MMs01861300
Type: Tautomer
Formula: C21H30FN5
SMILES:   Fc1cc2c3ncnc(NCCCN(CCCC)CCCC)c3[nH]c2cc1
InChI:   InChI=1/C21H30FN5/c1-3-5-11-27(12-6-4-2)13-7-10-23-21-20-19(24-15-25-21)17-14-16(22)8-9-18(17)26-20/h8-9,14-15,26H,3-7,10-13H2,1-2H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.504 g/mol  logS: -4.98388  SlogP: 4.9544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556017  Sterimol/B1: 2.46402  Sterimol/B2: 4.05185  Sterimol/B3: 4.34418
  Sterimol/B4: 10.3721  Sterimol/L: 19.5563 
 
 Surface and Volume Properties
  Accessible surface: 716.202  Positive charged surface: 517.883  Negative charged surface: 192.914  Volume: 381.5
  Hydrophobic surface: 564.552  Hydrophilic surface: 151.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: 0
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Parent related molecule:


MMs01861299
IBS-ZINC02429592