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CHEMDIV-ZINC06901067

 MMsINC code: MMs01059066
Type: Neutral
Formula: C21H28N6
SMILES:   n1c(Nc2cc(C)c(cc2)C)c2c(nc1N1CC(CC(C1)C)C)n(nc2)C
InChI:   InChI=1/C21H28N6/c1-13-8-14(2)12-27(11-13)21-24-19(18-10-22-26(5)20(18)25-21)23-17-7-6-15(3)16(4)9-17/h6-7,9-10,13-14H,8,11-12H2,1-5H3,(H,23,24,25)/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.497 g/mol  logS: -5.79523  SlogP: 4.56524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619854  Sterimol/B1: 2.73982  Sterimol/B2: 4.19348  Sterimol/B3: 4.6676
  Sterimol/B4: 8.7036  Sterimol/L: 14.9421 
 
 Surface and Volume Properties
  Accessible surface: 639.968  Positive charged surface: 477.197  Negative charged surface: 157.214  Volume: 373.25
  Hydrophobic surface: 539.368  Hydrophilic surface: 100.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.