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PUBCHEM-ZINC05408845

 MMsINC code: MMs03259708
Type: Tautomer
Formula: C23H22N4O4
SMILES:   O(C)c1cc(ccc1)C(=O)C1C(N(CCCn2ccnc2)C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C23H22N4O4/c1-31-18-5-2-4-17(14-18)21(28)19-20(16-6-8-24-9-7-16)27(23(30)22(19)29)12-3-11-26-13-10-25-15-26/h2,4-10,13-15,19-20H,3,11-12H2,1H3/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -3.04752  SlogP: 2.6904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102576  Sterimol/B1: 2.93451  Sterimol/B2: 3.36361  Sterimol/B3: 4.56176
  Sterimol/B4: 7.75884  Sterimol/L: 17.0039 
 
 Surface and Volume Properties
  Accessible surface: 639.014  Positive charged surface: 453.09  Negative charged surface: 185.923  Volume: 389.5
  Hydrophobic surface: 475.914  Hydrophilic surface: 163.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03259706
PUBCHEM-ZINC05408845