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CHEMDIV-ZINC06749014

 MMsINC code: MMs01011474
Type: Neutral
Formula: C21H17N3O2
SMILES:   OC(=O)c1c2c(nc(c1)-c1ccc(cc1)CC)n[nH]c2-c1ccccc1
InChI:   InChI=1/C21H17N3O2/c1-2-13-8-10-14(11-9-13)17-12-16(21(25)26)18-19(23-24-20(18)22-17)15-6-4-3-5-7-15/h3-12H,2H2,1H3,(H,25,26)(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.386 g/mol  logS: -7.39542  SlogP: 4.55247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02599  Sterimol/B1: 2.15398  Sterimol/B2: 4.0899  Sterimol/B3: 4.77722
  Sterimol/B4: 5.09327  Sterimol/L: 18.924 
 
 Surface and Volume Properties
  Accessible surface: 586.635  Positive charged surface: 337.321  Negative charged surface: 240.391  Volume: 329.75
  Hydrophobic surface: 406.784  Hydrophilic surface: 179.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01011475
CHEMDIV-ZINC06749014