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CHEMDIV-ZINC03660320

 MMsINC code: MMs00915707
Type: Neutral
Formula: C22H24N2O3
SMILES:   OC(=O)c1n(c2c(cccc2)c1CC(=O)N(C)c1ccc(cc1)C(C)C)C
InChI:   InChI=1/C22H24N2O3/c1-14(2)15-9-11-16(12-10-15)23(3)20(25)13-18-17-7-5-6-8-19(17)24(4)21(18)22(26)27/h5-12,14H,13H2,1-4H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -5.12094  SlogP: 4.56457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131619  Sterimol/B1: 2.19625  Sterimol/B2: 4.96475  Sterimol/B3: 6.5602
  Sterimol/B4: 7.10487  Sterimol/L: 16.9303 
 
 Surface and Volume Properties
  Accessible surface: 646.342  Positive charged surface: 433.971  Negative charged surface: 209.169  Volume: 363.125
  Hydrophobic surface: 512.461  Hydrophilic surface: 133.881
 
 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


MMs00915708
CHEMDIV-ZINC03660320