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PUBCHEM-ZINC01852737

 MMsINC code: MMs02826635
Type: Neutral
Formula: C18H28N2O
SMILES:   OC(CN(C)C)c1c2c(n(c1)CCCCCC)cccc2
InChI:   InChI=1/C18H28N2O/c1-4-5-6-9-12-20-13-16(18(21)14-19(2)3)15-10-7-8-11-17(15)20/h7-8,10-11,13,18,21H,4-6,9,12,14H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.435 g/mol  logS: -3.31234  SlogP: 4.1785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759083  Sterimol/B1: 2.42967  Sterimol/B2: 3.43736  Sterimol/B3: 5.14971
  Sterimol/B4: 7.90246  Sterimol/L: 17.7788 
 
 Surface and Volume Properties
  Accessible surface: 594.222  Positive charged surface: 453.472  Negative charged surface: 136.991  Volume: 320.75
  Hydrophobic surface: 520.886  Hydrophilic surface: 73.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02826636
PUBCHEM-ZINC01852737