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


PUBCHEM-ZINC02011710

 MMsINC code: MMs02849678
Type: Neutral
Formula: C24H22N4O2
SMILES:   O=C1NC(=O)C(=C1c1c2c(n(c1)CCCN)cccc2)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C24H22N4O2/c1-27-13-17(15-7-2-4-9-19(15)27)21-22(24(30)26-23(21)29)18-14-28(12-6-11-25)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12,25H2,1H3,(H,26,29,30)

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)=49.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.466 g/mol  logS: -4.62101  SlogP: 3.6746  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.312779  Sterimol/B1: 2.06561  Sterimol/B2: 4.89621  Sterimol/B3: 7.34825
  Sterimol/B4: 7.41316  Sterimol/L: 12.4034 
 
 Surface and Volume Properties
  Accessible surface: 670.854  Positive charged surface: 433.932  Negative charged surface: 232.735  Volume: 387.625
  Hydrophobic surface: 468.068  Hydrophilic surface: 202.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02849679
PUBCHEM-ZINC02011710