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NCID-ZINC01703728

 MMsINC code: MMs02332729
Type: Neutral
Formula: C17H22N2O
SMILES:   O=C(CCCCN(C)C)c1[nH]c2c(cccc2)c1C=C
InChI:   InChI=1/C17H22N2O/c1-4-13-14-9-5-6-10-15(14)18-17(13)16(20)11-7-8-12-19(2)3/h4-6,9-10,18H,1,7-8,11-12H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -3.0992  SlogP: 3.7255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248683  Sterimol/B1: 2.45334  Sterimol/B2: 3.83788  Sterimol/B3: 4.95327
  Sterimol/B4: 5.60457  Sterimol/L: 18.0273 
 
 Surface and Volume Properties
  Accessible surface: 558.009  Positive charged surface: 400.505  Negative charged surface: 151.833  Volume: 289.5
  Hydrophobic surface: 486.927  Hydrophilic surface: 71.082
 
 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


MMs02332730
NCID-ZINC01703728