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ASINEX-ZINC05004985

 MMsINC code: MMs00433575
Type: Neutral
Formula: C19H28N2O2
SMILES:   O1c2c(ccc(N(CC)CC)c2)C(C)=C(CNC(C)(C)C)C1=O
InChI:   InChI=1/C19H28N2O2/c1-7-21(8-2)14-9-10-15-13(3)16(12-20-19(4,5)6)18(22)23-17(15)11-14/h9-11,20H,7-8,12H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.445 g/mol  logS: -4.44139  SlogP: 3.6134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519596  Sterimol/B1: 2.33845  Sterimol/B2: 2.68107  Sterimol/B3: 4.79348
  Sterimol/B4: 6.44257  Sterimol/L: 16.4838 
 
 Surface and Volume Properties
  Accessible surface: 594.784  Positive charged surface: 393.507  Negative charged surface: 201.277  Volume: 333.625
  Hydrophobic surface: 413.783  Hydrophilic surface: 181.001
 
 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


MMs00433576
ASINEX-ZINC05004985