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CHEMBRIDGE-ZINC04949007

 MMsINC code: MMs00812995
Type: Neutral
Formula: C14H21NO
SMILES:   OCC1CCCN(C1)Cc1ccc(cc1)C
InChI:   InChI=1/C14H21NO/c1-12-4-6-13(7-5-12)9-15-8-2-3-14(10-15)11-16/h4-7,14,16H,2-3,8-11H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.15642  SlogP: 2.46572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844436  Sterimol/B1: 2.51085  Sterimol/B2: 4.06939  Sterimol/B3: 4.10471
  Sterimol/B4: 4.3584  Sterimol/L: 15.4068 
 
 Surface and Volume Properties
  Accessible surface: 473.147  Positive charged surface: 350.843  Negative charged surface: 122.304  Volume: 239.875
  Hydrophobic surface: 416.842  Hydrophilic surface: 56.305
 
 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


MMs00812996
CHEMBRIDGE-ZINC04949007