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PUBCHEM-ZINC05817203

 MMsINC code: MMs03396362
Type: Neutral
Formula: C17H21N3O2
SMILES:   OC(=O)C1NC(c2nc[nH]c2C1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C17H21N3O2/c1-17(2,3)11-6-4-10(5-7-11)14-15-12(18-9-19-15)8-13(20-14)16(21)22/h4-7,9,13-14,20H,8H2,1-3H3,(H,18,19)(H,21,22)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.374 g/mol  logS: -4.00263  SlogP: 2.49097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981952  Sterimol/B1: 3.82334  Sterimol/B2: 4.05006  Sterimol/B3: 4.75356
  Sterimol/B4: 5.96652  Sterimol/L: 14.7172 
 
 Surface and Volume Properties
  Accessible surface: 545.759  Positive charged surface: 385.453  Negative charged surface: 160.306  Volume: 294.5
  Hydrophobic surface: 345.028  Hydrophilic surface: 200.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.