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


IBS-ZINC02135837

 MMsINC code: MMs01793889
Type: Neutral
Formula: C23H22N4O3
SMILES:   O=C1N(CCc2ccccc2)C(=O)NC(=O)C1C1NCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C23H22N4O3/c28-21-18(20-19-16(10-12-24-20)15-8-4-5-9-17(15)25-19)22(29)27(23(30)26-21)13-11-14-6-2-1-3-7-14/h1-9,18,20,24-25H,10-13H2,(H,26,28,30)/t18-,20+/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)=37.9675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -4.16918  SlogP: 2.38744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618718  Sterimol/B1: 3.53768  Sterimol/B2: 4.75183  Sterimol/B3: 4.78284
  Sterimol/B4: 4.87624  Sterimol/L: 20.3686 
 
 Surface and Volume Properties
  Accessible surface: 647.404  Positive charged surface: 398.264  Negative charged surface: 243.154  Volume: 376.125
  Hydrophobic surface: 514.327  Hydrophilic surface: 133.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01793890
IBS-ZINC02135837