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PUBCHEM-ZINC06594161

 MMsINC code: MMs03812581
Type: Neutral
Formula: C18H24N2O2
SMILES:   O=C(N(CC=C)CC=C)c1ccc(NC(=O)CCCC)cc1
InChI:   InChI=1/C18H24N2O2/c1-4-7-8-17(21)19-16-11-9-15(10-12-16)18(22)20(13-5-2)14-6-3/h5-6,9-12H,2-4,7-8,13-14H2,1H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.402 g/mol  logS: -3.85914  SlogP: 3.6295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458344  Sterimol/B1: 2.50552  Sterimol/B2: 3.39039  Sterimol/B3: 4.79182
  Sterimol/B4: 6.15634  Sterimol/L: 19.1115 
 
 Surface and Volume Properties
  Accessible surface: 608.666  Positive charged surface: 395.499  Negative charged surface: 213.167  Volume: 318.375
  Hydrophobic surface: 413.994  Hydrophilic surface: 194.672
 
 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.