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CHEMBRIDGE-ZINC02687836

 MMsINC code: MMs00713338
Type: Neutral
Formula: C18H20N2O3
SMILES:   O(C(=O)c1cc(C)c(cc1C)C)CCNC(=O)c1cccnc1
InChI:   InChI=1/C18H20N2O3/c1-12-9-14(3)16(10-13(12)2)18(22)23-8-7-20-17(21)15-5-4-6-19-11-15/h4-6,9-11H,7-8H2,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -3.8707  SlogP: 2.59366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846937  Sterimol/B1: 2.5739  Sterimol/B2: 3.73193  Sterimol/B3: 3.80281
  Sterimol/B4: 7.39762  Sterimol/L: 16.4858 
 
 Surface and Volume Properties
  Accessible surface: 591.775  Positive charged surface: 400.628  Negative charged surface: 191.147  Volume: 308.375
  Hydrophobic surface: 512.084  Hydrophilic surface: 79.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.