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CHEMBRIDGE-ZINC02472278

 MMsINC code: MMs00709912
Type: Neutral
Formula: C15H21NO
SMILES:   OC(C#CCN(Cc1ccccc1)C(C)C)C
InChI:   InChI=1/C15H21NO/c1-13(2)16(11-7-8-14(3)17)12-15-9-5-4-6-10-15/h4-6,9-10,13-14,17H,11-12H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.339 g/mol  logS: -2.96366  SlogP: 2.54761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122088  Sterimol/B1: 2.32681  Sterimol/B2: 3.86371  Sterimol/B3: 5.31628
  Sterimol/B4: 5.96567  Sterimol/L: 14.8187 
 
 Surface and Volume Properties
  Accessible surface: 503.345  Positive charged surface: 328.604  Negative charged surface: 174.741  Volume: 256.5
  Hydrophobic surface: 372.093  Hydrophilic surface: 131.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00709913
CHEMBRIDGE-ZINC02472278