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PUBCHEM-ZINC06934649

 MMsINC code: MMs03907666
Type: Neutral
Formula: C19H26N2O2
SMILES:   OC(=O)c1c(n(nc1CC)-c1ccc(cc1)C(C)(C)C)C(C)C
InChI:   InChI=1/C19H26N2O2/c1-7-15-16(18(22)23)17(12(2)3)21(20-15)14-10-8-13(9-11-14)19(4,5)6/h8-12H,7H2,1-6H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.429 g/mol  logS: -4.75986  SlogP: 4.55377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792065  Sterimol/B1: 2.16713  Sterimol/B2: 3.42703  Sterimol/B3: 3.78115
  Sterimol/B4: 8.32049  Sterimol/L: 14.9699 
 
 Surface and Volume Properties
  Accessible surface: 580.841  Positive charged surface: 375.021  Negative charged surface: 205.82  Volume: 327.875
  Hydrophobic surface: 393.611  Hydrophilic surface: 187.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03907667
PUBCHEM-ZINC06934649