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ASINEX-ZINC03018282

MMsINC code: MMs00283657

Type: Ionized
Formula: C20H20N3O4-
SMILES:   O=C(N\C(=C\c1ccc(N(C)C)cc1)\C(=O)NCC(=O)[O-])c1ccccc1
InChI:   InChI=1/C20H21N3O4/c1-23(2)16-10-8-14(9-11-16)12-17(20(27)21-13-18(24)25)22-19(26)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,21,27)(H,22,26)(H,24,25)/p-1/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.6458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.397 g/mol  logS: -4.22655  SlogP: 0.3896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603768  Sterimol/B1: 2.78555  Sterimol/B2: 4.16793  Sterimol/B3: 5.00679
  Sterimol/B4: 7.20324  Sterimol/L: 18.7913 
 
 Surface and Volume Properties
  Accessible surface: 644.381  Positive charged surface: 406.421  Negative charged surface: 237.96  Volume: 353.75
  Hydrophobic surface: 492.28  Hydrophilic surface: 152.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs00283656
ASINEX-ZINC03018282