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PUBCHEM-ZINC06194182

 MMsINC code: MMs03595538
Type: Tautomer
Formula: C25H22N2O5
SMILES:   O(C)c1cc(C)c(cc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1ccc(O)cc1
InChI:   InChI=1/C25H22N2O5/c1-15-12-19(32-2)9-10-20(15)23(29)21-22(17-5-7-18(28)8-6-17)27(25(31)24(21)30)14-16-4-3-11-26-13-16/h3-13,21-22,28H,14H2,1-2H3/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.46 g/mol  logS: -4.43305  SlogP: 3.61782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189012  Sterimol/B1: 2.39147  Sterimol/B2: 4.7531  Sterimol/B3: 6.34169
  Sterimol/B4: 6.64842  Sterimol/L: 16.4391 
 
 Surface and Volume Properties
  Accessible surface: 610.307  Positive charged surface: 414.239  Negative charged surface: 196.069  Volume: 396
  Hydrophobic surface: 446.302  Hydrophilic surface: 164.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs03595535
PUBCHEM-ZINC06194182