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CHEMDIV-ZINC00199904

 MMsINC code: MMs00838247
Type: Neutral
Formula: C21H20N2O3
SMILES:   OC(=O)CCc1n(c(cc1)-c1ccccc1)-c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C21H20N2O3/c1-15(24)22-17-7-9-18(10-8-17)23-19(12-14-21(25)26)11-13-20(23)16-5-3-2-4-6-16/h2-11,13H,12,14H2,1H3,(H,22,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -4.21631  SlogP: 4.11987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103782  Sterimol/B1: 3.08172  Sterimol/B2: 4.2226  Sterimol/B3: 4.75163
  Sterimol/B4: 9.58012  Sterimol/L: 14.172 
 
 Surface and Volume Properties
  Accessible surface: 608.753  Positive charged surface: 361.624  Negative charged surface: 247.129  Volume: 340.25
  Hydrophobic surface: 455.136  Hydrophilic surface: 153.617
 
 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


MMs00838248
CHEMDIV-ZINC00199904