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PUBCHEM-ZINC05028228

 MMsINC code: MMs03190546
Type: Tautomer
Formula: C25H28N2O4
SMILES:   o1cccc1C1C2C(=NC(=C)C1C(OCC)=O)CC(CC2=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C25H28N2O4/c1-5-30-25(29)22-15(2)26-19-13-17(16-8-10-18(11-9-16)27(3)4)14-20(28)23(19)24(22)21-7-6-12-31-21/h6-12,17,22-24H,2,5,13-14H2,1,3-4H3/t17-,22-,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -4.30649  SlogP: 4.3397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.203607  Sterimol/B1: 3.0911  Sterimol/B2: 3.49203  Sterimol/B3: 6.36604
  Sterimol/B4: 7.26281  Sterimol/L: 17.3329 
 
 Surface and Volume Properties
  Accessible surface: 632.24  Positive charged surface: 462.432  Negative charged surface: 169.808  Volume: 409.375
  Hydrophobic surface: 537.095  Hydrophilic surface: 95.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03190543
PUBCHEM-ZINC05028228