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ENAMINE-ZINC05446855

 MMsINC code: MMs01614955
Type: Tautomer
Formula: C21H22N6
SMILES:   n1n(cc(\C=N\NC2=NCCCCC2)c1-c1cccnc1)-c1ccccc1
InChI:   InChI=1/C21H22N6/c1-3-9-19(10-4-1)27-16-18(21(26-27)17-8-7-12-22-14-17)15-24-25-20-11-5-2-6-13-23-20/h1,3-4,7-10,12,14-16H,2,5-6,11,13H2,(H,23,25)/b24-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.449 g/mol  logS: -3.79204  SlogP: 3.8303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308147  Sterimol/B1: 2.95344  Sterimol/B2: 3.78079  Sterimol/B3: 3.92324
  Sterimol/B4: 6.50276  Sterimol/L: 18.621 
 
 Surface and Volume Properties
  Accessible surface: 623.514  Positive charged surface: 413.287  Negative charged surface: 210.227  Volume: 359.125
  Hydrophobic surface: 539.84  Hydrophilic surface: 83.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Parent related molecule:


MMs01614954
ENAMINE-ZINC05446855