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PUBCHEM-ZINC05408605

 MMsINC code: MMs03259357
Type: Tautomer
Formula: C23H27N3O4
SMILES:   O(CC)c1cc(ccc1)/C(/O)=C\1/C(N(CCCN(C)C)C(=O)C/1=O)c1cccnc1
InChI:   InChI=1/C23H27N3O4/c1-4-30-18-10-5-8-16(14-18)21(27)19-20(17-9-6-11-24-15-17)26(23(29)22(19)28)13-7-12-25(2)3/h5-6,8-11,14-15,20,27H,4,7,12-13H2,1-3H3/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -3.08171  SlogP: 2.9492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156925  Sterimol/B1: 2.22369  Sterimol/B2: 2.44234  Sterimol/B3: 7.14577
  Sterimol/B4: 9.75021  Sterimol/L: 15.5247 
 
 Surface and Volume Properties
  Accessible surface: 668.382  Positive charged surface: 490.008  Negative charged surface: 178.374  Volume: 399.75
  Hydrophobic surface: 511.861  Hydrophilic surface: 156.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs03259356
PUBCHEM-ZINC05408605