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IFLAB-ZINC05257900

 MMsINC code: MMs02086998
Type: Neutral
Formula: C19H23N3O4
SMILES:   O(c1ccc(NC(=O)CC(NCCCN)C(O)=O)cc1)c1ccccc1
InChI:   InChI=1/C19H23N3O4/c20-11-4-12-21-17(19(24)25)13-18(23)22-14-7-9-16(10-8-14)26-15-5-2-1-3-6-15/h1-3,5-10,17,21H,4,11-13,20H2,(H,22,23)(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.41 g/mol  logS: -2.90751  SlogP: 2.1991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558642  Sterimol/B1: 2.30655  Sterimol/B2: 5.65232  Sterimol/B3: 5.68173
  Sterimol/B4: 5.96406  Sterimol/L: 18.0522 
 
 Surface and Volume Properties
  Accessible surface: 664.072  Positive charged surface: 440.521  Negative charged surface: 223.551  Volume: 342.875
  Hydrophobic surface: 468.55  Hydrophilic surface: 195.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02086999
IFLAB-ZINC05257900