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ENAMINE-ZINC06833001

 MMsINC code: MMs01701832
Type: Neutral
Formula: C21H22N6
SMILES:   n1n(C(C)C)c(\N=C/2\N\C(=N/Nc3ccc(cc3)C)\c3c\2cccc3)cc1
InChI:   InChI=1/C21H22N6/c1-14(2)27-19(12-13-22-27)23-20-17-6-4-5-7-18(17)21(24-20)26-25-16-10-8-15(3)9-11-16/h4-14,25H,1-3H3,(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.449 g/mol  logS: -5.34492  SlogP: 4.32312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100891  Sterimol/B1: 4.13296  Sterimol/B2: 4.1803  Sterimol/B3: 5.24703
  Sterimol/B4: 8.49449  Sterimol/L: 16.6725 
 
 Surface and Volume Properties
  Accessible surface: 664.56  Positive charged surface: 408.609  Negative charged surface: 255.951  Volume: 361
  Hydrophobic surface: 574.327  Hydrophilic surface: 90.233
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.