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CHEMDIV-ZINC01772911

 MMsINC code: MMs00867908
Type: Neutral
Formula: C17H24N2O2
SMILES:   O(C)c1cc2c(NC(C)=C(CN(CCCC)C)C2=O)cc1
InChI:   InChI=1/C17H24N2O2/c1-5-6-9-19(3)11-15-12(2)18-16-8-7-13(21-4)10-14(16)17(15)20/h7-8,10H,5-6,9,11H2,1-4H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -3.21588  SlogP: 3.3093  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0495592  Sterimol/B1: 2.4176  Sterimol/B2: 2.59201  Sterimol/B3: 4.4807
  Sterimol/B4: 7.16838  Sterimol/L: 17.7055 
 
 Surface and Volume Properties
  Accessible surface: 555.269  Positive charged surface: 420.044  Negative charged surface: 135.225  Volume: 299.625
  Hydrophobic surface: 466.613  Hydrophilic surface: 88.656
 
 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


MMs00867909
CHEMDIV-ZINC01772911