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COMGENEX-ZINC04458891

 MMsINC code: MMs01140302
Type: Neutral
Formula: C17H26N2O3
SMILES:   O(C)c1cc(ccc1)C(=O)\N=C(/OCCC)\NCCC(C)C
InChI:   InChI=1/C17H26N2O3/c1-5-11-22-17(18-10-9-13(2)3)19-16(20)14-7-6-8-15(12-14)21-4/h6-8,12-13H,5,9-11H2,1-4H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.406 g/mol  logS: -4.22869  SlogP: 3.2537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709106  Sterimol/B1: 2.17045  Sterimol/B2: 3.51876  Sterimol/B3: 4.01707
  Sterimol/B4: 11.8117  Sterimol/L: 15.7857 
 
 Surface and Volume Properties
  Accessible surface: 633.353  Positive charged surface: 463.082  Negative charged surface: 170.271  Volume: 322.875
  Hydrophobic surface: 510.072  Hydrophilic surface: 123.281
 
 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.