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CHEMBLOCK-ZINC04727787

 MMsINC code: MMs00574794
Type: Neutral
Formula: C21H27N5O
SMILES:   O=C(NC(C)C12CC3CC(C1)CC(C2)C3)Cn1nc(nn1)-c1ccccc1
InChI:   InChI=1/C21H27N5O/c1-14(21-10-15-7-16(11-21)9-17(8-15)12-21)22-19(27)13-26-24-20(23-25-26)18-5-3-2-4-6-18/h2-6,14-17H,7-13H2,1H3,(H,22,27)/t14-,15-,16+,17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.481 g/mol  logS: -6.13263  SlogP: 3.3276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608594  Sterimol/B1: 2.03323  Sterimol/B2: 2.65992  Sterimol/B3: 5.17434
  Sterimol/B4: 7.027  Sterimol/L: 18.9856 
 
 Surface and Volume Properties
  Accessible surface: 625.802  Positive charged surface: 411.806  Negative charged surface: 213.996  Volume: 357.75
  Hydrophobic surface: 517.299  Hydrophilic surface: 108.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.