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


NCID-ZINC05140452

 MMsINC code: MMs02444549
Type: Neutral
Formula: C22H28N4O2
SMILES:   O=C1c2c(cccc2NCCN(C)C)C(=O)c2c1cccc2NCCN(C)C
InChI:   InChI=1/C22H28N4O2/c1-25(2)13-11-23-17-9-5-7-15-19(17)21(27)16-8-6-10-18(20(16)22(15)28)24-12-14-26(3)4/h5-10,23-24H,11-14H2,1-4H3

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)=124.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -3.2737  SlogP: 2.409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199257  Sterimol/B1: 2.38821  Sterimol/B2: 4.01886  Sterimol/B3: 5.13525
  Sterimol/B4: 6.42702  Sterimol/L: 21.8491 
 
 Surface and Volume Properties
  Accessible surface: 690.938  Positive charged surface: 544.456  Negative charged surface: 146.482  Volume: 384.75
  Hydrophobic surface: 613.912  Hydrophilic surface: 77.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02444550
NCID-ZINC05140452