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PUBCHEM-ZINC05764444

 MMsINC code: MMs03377951
Type: Neutral
Formula: C19H23NO2
SMILES:   OC1(CCC2N3C(CCC12C)c1c(cc(O)cc1)CC3)C#C
InChI:   InChI=1/C19H23NO2/c1-3-19(22)10-7-17-18(19,2)9-6-16-15-5-4-14(21)12-13(15)8-11-20(16)17/h1,4-5,12,16-17,21-22H,6-11H2,2H3/t16-,17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.398 g/mol  logS: -3.17722  SlogP: 2.71368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118383  Sterimol/B1: 2.10379  Sterimol/B2: 3.91094  Sterimol/B3: 4.49576
  Sterimol/B4: 5.94481  Sterimol/L: 14.5644 
 
 Surface and Volume Properties
  Accessible surface: 511.533  Positive charged surface: 338.2  Negative charged surface: 173.332  Volume: 299.5
  Hydrophobic surface: 407.882  Hydrophilic surface: 103.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03377952
PUBCHEM-ZINC05764444