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COMGENEX-ZINC06833671

 MMsINC code: MMs01212962
Type: Neutral
Formula: C19H26N2O2
SMILES:   O(C)c1cc(ccc1)Cn1c(C(=O)NC(C)C)c(C)c(C)c1C
InChI:   InChI=1/C19H26N2O2/c1-12(2)20-19(22)18-14(4)13(3)15(5)21(18)11-16-8-7-9-17(10-16)23-6/h7-10,12H,11H2,1-6H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.429 g/mol  logS: -3.12819  SlogP: 3.87486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240063  Sterimol/B1: 3.2768  Sterimol/B2: 5.14769  Sterimol/B3: 5.6661
  Sterimol/B4: 5.96913  Sterimol/L: 13.398 
 
 Surface and Volume Properties
  Accessible surface: 565.769  Positive charged surface: 388.063  Negative charged surface: 177.705  Volume: 331.25
  Hydrophobic surface: 483.027  Hydrophilic surface: 82.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.