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IBS-ZINC01474727

 MMsINC code: MMs01770515
Type: Tautomer
Formula: C21H27N3O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)\C=N/NC(=O)c1ncccc1)C(C)(C)C
InChI:   InChI=1/C21H27N3O2/c1-20(2,3)15-11-14(12-16(18(15)25)21(4,5)6)13-23-24-19(26)17-9-7-8-10-22-17/h7-13,25H,1-6H3,(H,24,26)/b23-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.466 g/mol  logS: -5.48324  SlogP: 4.1461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960378  Sterimol/B1: 3.50788  Sterimol/B2: 3.71387  Sterimol/B3: 4.55512
  Sterimol/B4: 6.92951  Sterimol/L: 16.2889 
 
 Surface and Volume Properties
  Accessible surface: 588.442  Positive charged surface: 383.518  Negative charged surface: 204.924  Volume: 360.5
  Hydrophobic surface: 396.684  Hydrophilic surface: 191.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01770514
IBS-ZINC01474727