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PUBCHEM-ZINC03701223

 MMsINC code: MMs03048659
Type: Neutral
Formula: C23H23NO2
SMILES:   O(c1ccc(cc1)C1NCCc2c1ccc(OCC)c2)c1ccccc1
InChI:   InChI=1/C23H23NO2/c1-2-25-21-12-13-22-18(16-21)14-15-24-23(22)17-8-10-20(11-9-17)26-19-6-4-3-5-7-19/h3-13,16,23-24H,2,14-15H2,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.442 g/mol  logS: -5.23745  SlogP: 5.20817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057895  Sterimol/B1: 2.53664  Sterimol/B2: 3.66394  Sterimol/B3: 4.14751
  Sterimol/B4: 10.2833  Sterimol/L: 17.0975 
 
 Surface and Volume Properties
  Accessible surface: 638.941  Positive charged surface: 414.181  Negative charged surface: 224.759  Volume: 351.625
  Hydrophobic surface: 593.008  Hydrophilic surface: 45.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03048660
PUBCHEM-ZINC03701223