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PUBCHEM-ZINC05666158

 MMsINC code: MMs03340175
Type: Neutral
Formula: C17H21N3O4
SMILES:   O=C1N(c2ccc(cc2)C)C(=O)NC(=O)C1/C(=N/CCCO)/CC
InChI:   InChI=1/C17H21N3O4/c1-3-13(18-9-4-10-21)14-15(22)19-17(24)20(16(14)23)12-7-5-11(2)6-8-12/h5-8,14,21H,3-4,9-10H2,1-2H3,(H,19,22,24)/b18-13+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.372 g/mol  logS: -3.11054  SlogP: 1.42742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636018  Sterimol/B1: 2.35633  Sterimol/B2: 4.40023  Sterimol/B3: 4.64402
  Sterimol/B4: 7.30363  Sterimol/L: 14.7483 
 
 Surface and Volume Properties
  Accessible surface: 576.427  Positive charged surface: 373.483  Negative charged surface: 202.944  Volume: 311.375
  Hydrophobic surface: 374.688  Hydrophilic surface: 201.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03340176
PUBCHEM-ZINC05666158