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NCID-ZINC01868592

 MMsINC code: MMs02375655
Type: Neutral
Formula: C14H19NO
SMILES:   O=C(N(C)c1cc(C)c(cc1)C)C=C(C)C
InChI:   InChI=1/C14H19NO/c1-10(2)8-14(16)15(5)13-7-6-11(3)12(4)9-13/h6-9H,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.312 g/mol  logS: -3.58585  SlogP: 3.23244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119171  Sterimol/B1: 3.23934  Sterimol/B2: 3.47914  Sterimol/B3: 4.80592
  Sterimol/B4: 5.14111  Sterimol/L: 14.2856 
 
 Surface and Volume Properties
  Accessible surface: 475.968  Positive charged surface: 319.026  Negative charged surface: 156.942  Volume: 239.5
  Hydrophobic surface: 455.706  Hydrophilic surface: 20.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.