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CHEMDIV-ZINC01774704

 MMsINC code: MMs00868058
Type: Neutral
Formula: C18H26N2O2
SMILES:   O(CC)c1cc2c(NC(C)=C(CN(CCCC)C)C2=O)cc1
InChI:   InChI=1/C18H26N2O2/c1-5-7-10-20(4)12-16-13(3)19-17-9-8-14(22-6-2)11-15(17)18(16)21/h8-9,11H,5-7,10,12H2,1-4H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.418 g/mol  logS: -3.54309  SlogP: 3.6994  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0415282  Sterimol/B1: 2.37264  Sterimol/B2: 2.41872  Sterimol/B3: 4.477
  Sterimol/B4: 7.82196  Sterimol/L: 18.9794 
 
 Surface and Volume Properties
  Accessible surface: 592.755  Positive charged surface: 435.419  Negative charged surface: 157.335  Volume: 318
  Hydrophobic surface: 481.988  Hydrophilic surface: 110.767
 
 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


MMs00868059
CHEMDIV-ZINC01774704