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IBS-ZINC02127846

 MMsINC code: MMs01791855
Type: Neutral
Formula: C19H23N3O5
SMILES:   O=C1N(CCCCCC(=O)N2CCCC2C(O)=O)C(=O)Nc2c1cccc2
InChI:   InChI=1/C19H23N3O5/c23-16(21-12-6-9-15(21)18(25)26)10-2-1-5-11-22-17(24)13-7-3-4-8-14(13)20-19(22)27/h3-4,7-8,15H,1-2,5-6,9-12H2,(H,20,27)(H,25,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.409 g/mol  logS: -2.93394  SlogP: 2.3103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475743  Sterimol/B1: 2.3325  Sterimol/B2: 3.41175  Sterimol/B3: 5.29676
  Sterimol/B4: 6.17948  Sterimol/L: 20.1372 
 
 Surface and Volume Properties
  Accessible surface: 644.973  Positive charged surface: 432.213  Negative charged surface: 212.76  Volume: 345.25
  Hydrophobic surface: 446.968  Hydrophilic surface: 198.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01791856
IBS-ZINC02127846