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AURORAFEINCHEMIE-ZINC02156096

 MMsINC code: MMs00451850
Type: Ionized
Formula: C20H20N3O3-
SMILES:   O=C([O-])C(NC(=O)NCCc1c2c([nH]c1)cccc2)Cc1ccccc1
InChI:   InChI=1/C20H21N3O3/c24-19(25)18(12-14-6-2-1-3-7-14)23-20(26)21-11-10-15-13-22-17-9-5-4-8-16(15)17/h1-9,13,18,22H,10-12H2,(H,24,25)(H2,21,23,26)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.398 g/mol  logS: -3.80926  SlogP: 1.37074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0758656  Sterimol/B1: 2.48506  Sterimol/B2: 3.39383  Sterimol/B3: 4.8551
  Sterimol/B4: 8.87064  Sterimol/L: 15.784 
 
 Surface and Volume Properties
  Accessible surface: 623.563  Positive charged surface: 366.002  Negative charged surface: 252.331  Volume: 341.75
  Hydrophobic surface: 452.161  Hydrophilic surface: 171.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00451849
AURORAFEINCHEMIE-ZINC02156096