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PUBCHEM-ZINC04348880

 MMsINC code: MMs03115783
Type: Neutral
Formula: C20H17N3O2
SMILES:   OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H17N3O2/c24-20(25)17-9-13-11-5-2-4-8-16(11)22-18(13)19(23-17)14-10-21-15-7-3-1-6-12(14)15/h1-8,10,17,19,21-23H,9H2,(H,24,25)/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.375 g/mol  logS: -3.80571  SlogP: 3.43297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119559  Sterimol/B1: 2.38498  Sterimol/B2: 5.47355  Sterimol/B3: 5.78405
  Sterimol/B4: 7.19914  Sterimol/L: 13.9308 
 
 Surface and Volume Properties
  Accessible surface: 563.957  Positive charged surface: 311.621  Negative charged surface: 243.804  Volume: 311.625
  Hydrophobic surface: 404.517  Hydrophilic surface: 159.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.