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PUBCHEM-ZINC05720881

 MMsINC code: MMs03358544
Type: Neutral
Formula: C19H21NO2
SMILES:   OC(=O)C1(CCC(Nc2ccccc2)C1C)c1ccccc1
InChI:   InChI=1/C19H21NO2/c1-14-17(20-16-10-6-3-7-11-16)12-13-19(14,18(21)22)15-8-4-2-5-9-15/h2-11,14,17,20H,12-13H2,1H3,(H,21,22)/t14-,17+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.382 g/mol  logS: -3.71159  SlogP: 3.9196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109795  Sterimol/B1: 2.1337  Sterimol/B2: 2.90538  Sterimol/B3: 5.53468
  Sterimol/B4: 7.0033  Sterimol/L: 15.7838 
 
 Surface and Volume Properties
  Accessible surface: 527.796  Positive charged surface: 304.48  Negative charged surface: 223.316  Volume: 299.25
  Hydrophobic surface: 439.802  Hydrophilic surface: 87.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03358545
PUBCHEM-ZINC05720881