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PUBCHEM-ZINC06067091

 MMsINC code: MMs03520001
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6575 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: 0.256847  Sterimol/B1: 2.264  Sterimol/B2: 2.69669  Sterimol/B3: 5.59508
  Sterimol/B4: 6.97179  Sterimol/L: 13.809 
 
 Surface and Volume Properties
  Accessible surface: 501.974  Positive charged surface: 336.902  Negative charged surface: 165.072  Volume: 290.375
  Hydrophobic surface: 351.404  Hydrophilic surface: 150.57
 
 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.