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CHEMDIV-ZINC04192574

 MMsINC code: MMs00931812
Type: Neutral
Formula: C21H22N2O3
SMILES:   OC(=O)c1n(c2c(cccc2)c1CC(=O)N(C)c1cc(C)c(cc1)C)C
InChI:   InChI=1/C21H22N2O3/c1-13-9-10-15(11-14(13)2)22(3)19(24)12-17-16-7-5-6-8-18(16)23(4)20(17)21(25)26/h5-11H,12H2,1-4H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -4.56442  SlogP: 4.05801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130278  Sterimol/B1: 2.48286  Sterimol/B2: 4.65565  Sterimol/B3: 6.60014
  Sterimol/B4: 6.81372  Sterimol/L: 15.686 
 
 Surface and Volume Properties
  Accessible surface: 612.134  Positive charged surface: 401.261  Negative charged surface: 207.784  Volume: 345.375
  Hydrophobic surface: 517.841  Hydrophilic surface: 94.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00931813
CHEMDIV-ZINC04192574