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CHEMDIV-ZINC04876253

 MMsINC code: MMs00959603
Type: Neutral
Formula: C23H24N2O3
SMILES:   OC(=O)c1[nH]c2c(cccc2)c1CC(=O)N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C23H24N2O3/c26-21(15-19-18-8-4-5-9-20(18)24-22(19)23(27)28)25-12-10-17(11-13-25)14-16-6-2-1-3-7-16/h1-9,17,24H,10-15H2,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.456 g/mol  logS: -4.67024  SlogP: 3.88984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925116  Sterimol/B1: 2.51169  Sterimol/B2: 5.23178  Sterimol/B3: 6.32285
  Sterimol/B4: 6.46008  Sterimol/L: 18.1534 
 
 Surface and Volume Properties
  Accessible surface: 646.512  Positive charged surface: 402.724  Negative charged surface: 240.445  Volume: 368.75
  Hydrophobic surface: 515.921  Hydrophilic surface: 130.591
 
 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


MMs00959604
CHEMDIV-ZINC04876253