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FDA-ZINC03830683

 MMsINC code: MMs01726607
Type: Neutral
Formula: C16H23NO
SMILES:   Oc1cc2c(CC3CCCCCC2(C)C3N)cc1
InChI:   InChI=1/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.366 g/mol  logS: -3.18389  SlogP: 3.11357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243074  Sterimol/B1: 2.08361  Sterimol/B2: 2.62286  Sterimol/B3: 5.02341
  Sterimol/B4: 6.54452  Sterimol/L: 12.0301 
 
 Surface and Volume Properties
  Accessible surface: 444.504  Positive charged surface: 328.621  Negative charged surface: 115.883  Volume: 254.875
  Hydrophobic surface: 339.991  Hydrophilic surface: 104.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01726608
FDA-ZINC03830683