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NCID-ZINC01742362

 MMsINC code: MMs02359758
Type: Neutral
Formula: C14H19NO
SMILES:   O=C(CNC1CCCCC1)c1ccccc1
InChI:   InChI=1/C14H19NO/c16-14(12-7-3-1-4-8-12)11-15-13-9-5-2-6-10-13/h1,3-4,7-8,13,15H,2,5-6,9-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.312 g/mol  logS: -2.92787  SlogP: 2.7916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050074  Sterimol/B1: 3.05235  Sterimol/B2: 3.21956  Sterimol/B3: 3.53075
  Sterimol/B4: 4.5752  Sterimol/L: 15.1658 
 
 Surface and Volume Properties
  Accessible surface: 463.938  Positive charged surface: 309.718  Negative charged surface: 154.22  Volume: 233.875
  Hydrophobic surface: 415.054  Hydrophilic surface: 48.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02359759
NCID-ZINC01742362