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PUBCHEM-ZINC05408845

 MMsINC code: MMs03259709
Type: Tautomer
Formula: C23H22N4O4
SMILES:   O(C)c1cc(ccc1)/C(/O)=C/1\C(N(CCCn2ccnc2)C(=O)C\1=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/h2,4-10,13-15,20,28H,3,11-12H2,1H3/b21-19+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -3.14918  SlogP: 3.1606  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102205  Sterimol/B1: 2.95328  Sterimol/B2: 5.18046  Sterimol/B3: 5.58995
  Sterimol/B4: 6.025  Sterimol/L: 18.5132 
 
 Surface and Volume Properties
  Accessible surface: 665.8  Positive charged surface: 472.69  Negative charged surface: 193.11  Volume: 390.875
  Hydrophobic surface: 518.087  Hydrophilic surface: 147.713
 
 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:


MMs03259706
PUBCHEM-ZINC05408845