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PUBCHEM-ZINC06859196

 MMsINC code: MMs03878697
Type: Neutral
Formula: C16H22N2O3
SMILES:   OC(=O)C1(CCC(C(=O)Nc2ccncc2)(C)C1(C)C)C
InChI:   InChI=1/C16H22N2O3/c1-14(2)15(3,7-8-16(14,4)13(20)21)12(19)18-11-5-9-17-10-6-11/h5-6,9-10H,7-8H2,1-4H3,(H,20,21)(H,17,18,19)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -2.02576  SlogP: 2.9373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192406  Sterimol/B1: 2.77534  Sterimol/B2: 4.36649  Sterimol/B3: 5.31693
  Sterimol/B4: 5.65694  Sterimol/L: 12.5306 
 
 Surface and Volume Properties
  Accessible surface: 473.325  Positive charged surface: 322.47  Negative charged surface: 150.855  Volume: 278.75
  Hydrophobic surface: 326.039  Hydrophilic surface: 147.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03878698
PUBCHEM-ZINC06859196