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CHEMDIV-ZINC06875850

 MMsINC code: MMs01051176
Type: Neutral
Formula: C21H23N3O3
SMILES:   O1CCN(CC1)Cc1ccc(NC(=O)CN2Cc3c(cccc3)C2=O)cc1
InChI:   InChI=1/C21H23N3O3/c25-20(15-24-14-17-3-1-2-4-19(17)21(24)26)22-18-7-5-16(6-8-18)13-23-9-11-27-12-10-23/h1-8H,9-15H2,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -3.70678  SlogP: 2.6461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482726  Sterimol/B1: 2.62985  Sterimol/B2: 3.05305  Sterimol/B3: 5.00489
  Sterimol/B4: 6.11148  Sterimol/L: 19.7474 
 
 Surface and Volume Properties
  Accessible surface: 651.425  Positive charged surface: 465.806  Negative charged surface: 185.619  Volume: 353.875
  Hydrophobic surface: 542.017  Hydrophilic surface: 109.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01051177
CHEMDIV-ZINC06875850