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PUBCHEM-ZINC06869465

MMsINC code: MMs03883531

Type: Tautomer
Formula: C23H27N3O4
SMILES:   OC1=C(C(=O)c2ccncc2)C(N(CCCN(CC)CC)C1=O)c1ccc(O)cc1
InChI:   InChI=1/C23H27N3O4/c1-3-25(4-2)14-5-15-26-20(16-6-8-18(27)9-7-16)19(22(29)23(26)30)21(28)17-10-12-24-13-11-17/h6-13,20,27,29H,3-5,14-15H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.8585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -2.99659  SlogP: 3.1929  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.189852  Sterimol/B1: 4.90364  Sterimol/B2: 5.89841  Sterimol/B3: 6.00249
  Sterimol/B4: 6.69442  Sterimol/L: 16.3592 
 
 Surface and Volume Properties
  Accessible surface: 707.583  Positive charged surface: 483.222  Negative charged surface: 224.361  Volume: 402.875
  Hydrophobic surface: 489.794  Hydrophilic surface: 217.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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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MMs03883530
PUBCHEM-ZINC06869465