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PUBCHEM-ZINC03723109

 MMsINC code: MMs03057157
Type: Neutral
Formula: C23H23NO2
SMILES:   O(Cc1ccccc1)c1cc2c(cc1)C(NCC2)c1cc(OC)ccc1
InChI:   InChI=1/C23H23NO2/c1-25-20-9-5-8-19(15-20)23-22-11-10-21(14-18(22)12-13-24-23)26-16-17-6-3-2-4-7-17/h2-11,14-15,23-24H,12-13,16H2,1H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.442 g/mol  logS: -4.94581  SlogP: 4.87117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708805  Sterimol/B1: 2.18451  Sterimol/B2: 2.97141  Sterimol/B3: 4.97237
  Sterimol/B4: 10.0162  Sterimol/L: 18.2419 
 
 Surface and Volume Properties
  Accessible surface: 637.447  Positive charged surface: 420.541  Negative charged surface: 216.906  Volume: 353.75
  Hydrophobic surface: 603.418  Hydrophilic surface: 34.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03057158
PUBCHEM-ZINC03723109