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IBS-ZINC02131801

 MMsINC code: MMs01793106
Type: Neutral
Formula: C19H17N3O5
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)NCC(O)=O)C(=O)Nc2c1cccc2
InChI:   InChI=1/C19H17N3O5/c23-16(24)11-20-17(25)15(10-12-6-2-1-3-7-12)22-18(26)13-8-4-5-9-14(13)21-19(22)27/h1-9,15H,10-11H2,(H,20,25)(H,21,27)(H,23,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.361 g/mol  logS: -3.82969  SlogP: 1.48637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119527  Sterimol/B1: 2.31738  Sterimol/B2: 3.64955  Sterimol/B3: 4.27605
  Sterimol/B4: 8.73031  Sterimol/L: 16.4473 
 
 Surface and Volume Properties
  Accessible surface: 587.954  Positive charged surface: 330.035  Negative charged surface: 257.919  Volume: 327.375
  Hydrophobic surface: 384.217  Hydrophilic surface: 203.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01793107
IBS-ZINC02131801