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IBS-ZINC05156108

 MMsINC code: MMs01925048
Type: Neutral
Formula: C16H22N2O2
SMILES:   OC1CC2(CCC1(C)C2(C)C)C(=O)Nc1ccncc1
InChI:   InChI=1/C16H22N2O2/c1-14(2)15(3)6-7-16(14,10-12(15)19)13(20)18-11-4-8-17-9-5-11/h4-5,8-9,12,19H,6-7,10H2,1-3H3,(H,17,18,20)/t12-,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.364 g/mol  logS: -2.17063  SlogP: 2.5974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132156  Sterimol/B1: 2.08184  Sterimol/B2: 3.30746  Sterimol/B3: 4.26281
  Sterimol/B4: 6.76873  Sterimol/L: 14.2918 
 
 Surface and Volume Properties
  Accessible surface: 484.258  Positive charged surface: 351.141  Negative charged surface: 133.117  Volume: 275
  Hydrophobic surface: 357.409  Hydrophilic surface: 126.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.