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NCID-ZINC01669358

 MMsINC code: MMs02305473
Type: Neutral
Formula: C14H21NO
SMILES:   O(C)c1ccc(cc1)C(\N=C\C(C)(C)C)C
InChI:   InChI=1/C14H21NO/c1-11(15-10-14(2,3)4)12-6-8-13(16-5)9-7-12/h6-11H,1-5H3/b15-10+/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.10488e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.47602  SlogP: 3.9686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120715  Sterimol/B1: 2.26487  Sterimol/B2: 2.40168  Sterimol/B3: 4.87859
  Sterimol/B4: 6.67929  Sterimol/L: 14.512 
 
 Surface and Volume Properties
  Accessible surface: 489.567  Positive charged surface: 350.318  Negative charged surface: 139.249  Volume: 248.25
  Hydrophobic surface: 401.525  Hydrophilic surface: 88.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.