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PUBCHEM-ZINC01846111

 MMsINC code: MMs02824031
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(CC1CCN(CC1)CC(O)COc1c2c([nH]cc2)ccc1)c1ccccc1
InChI:   InChI=1/C23H28N2O3/c26-19(17-28-23-8-4-7-22-21(23)9-12-24-22)15-25-13-10-18(11-14-25)16-27-20-5-2-1-3-6-20/h1-9,12,18-19,24,26H,10-11,13-17H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -3.89394  SlogP: 3.6986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182848  Sterimol/B1: 3.158  Sterimol/B2: 3.84877  Sterimol/B3: 4.30882
  Sterimol/B4: 5.23512  Sterimol/L: 22.8816 
 
 Surface and Volume Properties
  Accessible surface: 704.665  Positive charged surface: 474.08  Negative charged surface: 225.22  Volume: 385.375
  Hydrophobic surface: 603.975  Hydrophilic surface: 100.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02824032
PUBCHEM-ZINC01846111