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CHEMBRIDGE-ZINC02824892

 MMsINC code: MMs00720647
Type: Neutral
Formula: C14H21NO
SMILES:   O(CCCN(C)C)c1ccccc1CC=C
InChI:   InChI=1/C14H21NO/c1-4-8-13-9-5-6-10-14(13)16-12-7-11-15(2)3/h4-6,9-10H,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)=49.2714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.69308  SlogP: 2.74557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05728  Sterimol/B1: 2.15968  Sterimol/B2: 4.00954  Sterimol/B3: 4.36541
  Sterimol/B4: 6.43529  Sterimol/L: 14.3121 
 
 Surface and Volume Properties
  Accessible surface: 502.473  Positive charged surface: 380.199  Negative charged surface: 122.274  Volume: 247.375
  Hydrophobic surface: 451.252  Hydrophilic surface: 51.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00720648
CHEMBRIDGE-ZINC02824892