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NCID-ZINC01716414

 MMsINC code: MMs02342031
Type: Neutral
Formula: C16H23NO
SMILES:   OC1c2c(CCCC1N1CCCCC1)cccc2
InChI:   InChI=1/C16H23NO/c18-16-14-9-3-2-7-13(14)8-6-10-15(16)17-11-4-1-5-12-17/h2-3,7,9,15-16,18H,1,4-6,8,10-12H2/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.366 g/mol  logS: -2.7088  SlogP: 3.00627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131163  Sterimol/B1: 3.23625  Sterimol/B2: 3.56199  Sterimol/B3: 4.10939
  Sterimol/B4: 5.54677  Sterimol/L: 14.1408 
 
 Surface and Volume Properties
  Accessible surface: 472.512  Positive charged surface: 341.675  Negative charged surface: 130.836  Volume: 263.5
  Hydrophobic surface: 440.109  Hydrophilic surface: 32.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02342032
NCID-ZINC01716414