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NCID-ZINC01706283

 MMsINC code: MMs02334654
Type: Neutral
Formula: C15H19NO
SMILES:   OC(C(N(C)C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C15H19NO/c1-11(16(2)3)15(17)14-10-6-8-12-7-4-5-9-13(12)14/h4-11,15,17H,1-3H3/t11-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.323 g/mol  logS: -3.25888  SlogP: 2.9188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115563  Sterimol/B1: 2.30418  Sterimol/B2: 4.08419  Sterimol/B3: 4.48295
  Sterimol/B4: 5.90475  Sterimol/L: 12.7607 
 
 Surface and Volume Properties
  Accessible surface: 442.716  Positive charged surface: 294.958  Negative charged surface: 140.726  Volume: 243.75
  Hydrophobic surface: 390.494  Hydrophilic surface: 52.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02334655
NCID-ZINC01706283