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NCID-ZINC05553086

 MMsINC code: MMs02474756
Type: Neutral
Formula: C16H23NO
SMILES:   Oc1cc2c(CC3N(CCC2(C)C3CC)C)cc1
InChI:   InChI=1/C16H23NO/c1-4-13-15-9-11-5-6-12(18)10-14(11)16(13,2)7-8-17(15)3/h5-6,10,13,15,18H,4,7-9H2,1-3H3/t13-,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.366 g/mol  logS: -2.79887  SlogP: 2.93627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.498957  Sterimol/B1: 2.1612  Sterimol/B2: 2.44043  Sterimol/B3: 5.91488
  Sterimol/B4: 6.99862  Sterimol/L: 11.2671 
 
 Surface and Volume Properties
  Accessible surface: 442.768  Positive charged surface: 333.794  Negative charged surface: 108.974  Volume: 258.125
  Hydrophobic surface: 353.57  Hydrophilic surface: 89.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02474757
NCID-ZINC05553086