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IFLAB-ZINC05152980

 MMsINC code: MMs02074394
Type: Neutral
Formula: C23H24N2O2
SMILES:   o1cccc1C(N1CCc2c(C1)cccc2)CNC(=O)c1cc(ccc1)C
InChI:   InChI=1/C23H24N2O2/c1-17-6-4-9-19(14-17)23(26)24-15-21(22-10-5-13-27-22)25-12-11-18-7-2-3-8-20(18)16-25/h2-10,13-14,21H,11-12,15-16H2,1H3,(H,24,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -5.37406  SlogP: 4.47929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133316  Sterimol/B1: 3.37956  Sterimol/B2: 4.7732  Sterimol/B3: 5.6733
  Sterimol/B4: 7.34555  Sterimol/L: 15.6379 
 
 Surface and Volume Properties
  Accessible surface: 645.794  Positive charged surface: 383.268  Negative charged surface: 262.526  Volume: 364.625
  Hydrophobic surface: 606.925  Hydrophilic surface: 38.869
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02074395
IFLAB-ZINC05152980