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PUBCHEM-ZINC05761712

 MMsINC code: MMs03375036
Type: Neutral
Formula: C23H23NO2
SMILES:   OCC(NCc1cc2c(c3c(cc4c(c3)cccc4)cc2)cc1)(CO)C
InChI:   InChI=1/C23H23NO2/c1-23(14-25,15-26)24-13-16-6-9-21-19(10-16)7-8-20-11-17-4-2-3-5-18(17)12-22(20)21/h2-12,24-26H,13-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.442 g/mol  logS: -6.68115  SlogP: 4.2455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321381  Sterimol/B1: 2.46745  Sterimol/B2: 2.83132  Sterimol/B3: 4.29587
  Sterimol/B4: 6.75746  Sterimol/L: 19.1373 
 
 Surface and Volume Properties
  Accessible surface: 620.168  Positive charged surface: 369.712  Negative charged surface: 216.639  Volume: 351.5
  Hydrophobic surface: 502.932  Hydrophilic surface: 117.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03375037
PUBCHEM-ZINC05761712