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PUBCHEM-ZINC05791375

 MMsINC code: MMs03387448
Type: Neutral
Formula: C19H24N4O4
SMILES:   O1CCN(CC1)CC\N=C\C=1C(=O)NC(=O)N(C=1O)c1ccc(cc1)CC
InChI:   InChI=1/C19H24N4O4/c1-2-14-3-5-15(6-4-14)23-18(25)16(17(24)21-19(23)26)13-20-7-8-22-9-11-27-12-10-22/h3-6,13,25H,2,7-12H2,1H3,(H,21,24,26)/b20-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.425 g/mol  logS: -3.40963  SlogP: 1.47777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336526  Sterimol/B1: 3.21275  Sterimol/B2: 3.86729  Sterimol/B3: 4.05432
  Sterimol/B4: 6.28762  Sterimol/L: 21.1459 
 
 Surface and Volume Properties
  Accessible surface: 658.727  Positive charged surface: 492.873  Negative charged surface: 165.854  Volume: 352
  Hydrophobic surface: 467.08  Hydrophilic surface: 191.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03387449
PUBCHEM-ZINC05791375