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PUBCHEM-ZINC05966628

 MMsINC code: MMs03466417
Type: Neutral
Formula: C20H23NO
SMILES:   O(C1c2c(CCc3c1cccc3)cccc2)C1CCN(C1)C
InChI:   InChI=1/C20H23NO/c1-21-13-12-17(14-21)22-20-18-8-4-2-6-15(18)10-11-16-7-3-5-9-19(16)20/h2-9,17,20H,10-14H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.41 g/mol  logS: -4.36328  SlogP: 3.69074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.343993  Sterimol/B1: 2.22036  Sterimol/B2: 3.62887  Sterimol/B3: 5.77739
  Sterimol/B4: 7.87056  Sterimol/L: 12.1278 
 
 Surface and Volume Properties
  Accessible surface: 512.758  Positive charged surface: 370.384  Negative charged surface: 142.374  Volume: 308
  Hydrophobic surface: 502.86  Hydrophilic surface: 9.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03466418
PUBCHEM-ZINC05966628