logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05408845

 MMsINC code: MMs03259707
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

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=100.641 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: 0.156637  Sterimol/B1: 2.17828  Sterimol/B2: 2.46193  Sterimol/B3: 6.46419
  Sterimol/B4: 8.92674  Sterimol/L: 16.4799 
 
 Surface and Volume Properties
  Accessible surface: 635.729  Positive charged surface: 448.586  Negative charged surface: 187.143  Volume: 390.5
  Hydrophobic surface: 461.327  Hydrophilic surface: 174.402
 
 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
  search links for this molecule:  
   
Parent related molecule:


MMs03259706
PUBCHEM-ZINC05408845