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NCID-ZINC05839181

 MMsINC code: MMs02505231
Type: Neutral
Formula: C20H17N3O3
SMILES:   O1c2c(-c3nc(ncc3C1c1ccccc1)N(CC(O)=O)C)cccc2
InChI:   InChI=1/C20H17N3O3/c1-23(12-17(24)25)20-21-11-15-18(22-20)14-9-5-6-10-16(14)26-19(15)13-7-3-2-4-8-13/h2-11,19H,12H2,1H3,(H,24,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.374 g/mol  logS: -5.14859  SlogP: 3.2417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100494  Sterimol/B1: 3.65882  Sterimol/B2: 4.06654  Sterimol/B3: 6.13559
  Sterimol/B4: 7.16957  Sterimol/L: 12.6354 
 
 Surface and Volume Properties
  Accessible surface: 592.13  Positive charged surface: 380.309  Negative charged surface: 206.554  Volume: 324.125
  Hydrophobic surface: 467.691  Hydrophilic surface: 124.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02505232
NCID-ZINC05839181