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


CHEMDIV-ZINC02739823

 MMsINC code: MMs00887281
Type: Neutral
Formula: C23H22N4O2
SMILES:   O(C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C23H22N4O2/c1-29-18-7-4-6-17(14-18)22-15-20(19-8-2-3-9-21(19)26-22)23(28)25-10-5-12-27-13-11-24-16-27/h2-4,6-9,11,13-16H,5,10,12H2,1H3,(H,25,28)

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)=94.3572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.455 g/mol  logS: -5.05945  SlogP: 4.1934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198146  Sterimol/B1: 2.03968  Sterimol/B2: 3.41903  Sterimol/B3: 3.77528
  Sterimol/B4: 11.7959  Sterimol/L: 18.5161 
 
 Surface and Volume Properties
  Accessible surface: 699.578  Positive charged surface: 467.443  Negative charged surface: 220.21  Volume: 379.625
  Hydrophobic surface: 598.307  Hydrophilic surface: 101.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.