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PUBCHEM-ZINC06031881

 MMsINC code: MMs03504528
Type: Neutral
Formula: C18H23NO2
SMILES:   Oc1cc2c(CC3N(CCC2(C)C3C)C(=O)C2CC2)cc1
InChI:   InChI=1/C18H23NO2/c1-11-16-9-13-5-6-14(20)10-15(13)18(11,2)7-8-19(16)17(21)12-3-4-12/h5-6,10-12,16,20H,3-4,7-9H2,1-2H3/t11-,16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -2.7612  SlogP: 2.85297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218105  Sterimol/B1: 2.40703  Sterimol/B2: 3.34041  Sterimol/B3: 4.71387
  Sterimol/B4: 7.12897  Sterimol/L: 13.857 
 
 Surface and Volume Properties
  Accessible surface: 494.947  Positive charged surface: 328.208  Negative charged surface: 166.739  Volume: 287.125
  Hydrophobic surface: 347.989  Hydrophilic surface: 146.958
 
 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: no related molecules available.