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ASINEX-ZINC04503965

 MMsINC code: MMs00345002
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7886 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: 0.0347926  Sterimol/B1: 2.54078  Sterimol/B2: 4.07604  Sterimol/B3: 4.72454
  Sterimol/B4: 6.12678  Sterimol/L: 20.5417 
 
 Surface and Volume Properties
  Accessible surface: 640.25  Positive charged surface: 455.179  Negative charged surface: 185.071  Volume: 342.875
  Hydrophobic surface: 472.362  Hydrophilic surface: 167.888
 
 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.