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IBS-ZINC02405926

 MMsINC code: MMs01853539
Type: Neutral
Formula: C19H25N3O4
SMILES:   O=C1NC2C(NC1CC(=O)Nc1ccc(cc1)C(OCC)=O)CCCC2
InChI:   InChI=1/C19H25N3O4/c1-2-26-19(25)12-7-9-13(10-8-12)20-17(23)11-16-18(24)22-15-6-4-3-5-14(15)21-16/h7-10,14-16,21H,2-6,11H2,1H3,(H,20,23)(H,22,24)/t14-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -3.2221  SlogP: 1.5911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300652  Sterimol/B1: 3.56957  Sterimol/B2: 3.65464  Sterimol/B3: 4.80599
  Sterimol/B4: 5.35832  Sterimol/L: 19.5367 
 
 Surface and Volume Properties
  Accessible surface: 634.025  Positive charged surface: 447.857  Negative charged surface: 186.168  Volume: 344.375
  Hydrophobic surface: 468.707  Hydrophilic surface: 165.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.