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PUBCHEM-ZINC03807687

 MMsINC code: MMs03076852
Type: Neutral
Formula: C19H25N3O4
SMILES:   OCC(=O)C1N(CCC1)C(=O)C1N(CCC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C19H25N3O4/c23-13-17(24)15-8-4-10-21(15)18(25)16-9-5-11-22(16)19(26)20-12-14-6-2-1-3-7-14/h1-3,6-7,15-16,23H,4-5,8-13H2,(H,20,26)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -2.56639  SlogP: 1.1794  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104396  Sterimol/B1: 4.25286  Sterimol/B2: 4.26585  Sterimol/B3: 4.6286
  Sterimol/B4: 6.25957  Sterimol/L: 17.2421 
 
 Surface and Volume Properties
  Accessible surface: 641.918  Positive charged surface: 443.82  Negative charged surface: 198.098  Volume: 346.375
  Hydrophobic surface: 514.345  Hydrophilic surface: 127.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.