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


CHEMDIV-ZINC06804021

 MMsINC code: MMs01031192
Type: Neutral
Formula: C22H22N4O2
SMILES:   O=C1Nc2cc(ccc2N2C1CCC2)C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H22N4O2/c27-21(23-10-9-15-13-24-17-5-2-1-4-16(15)17)14-7-8-19-18(12-14)25-22(28)20-6-3-11-26(19)20/h1-2,4-5,7-8,12-13,20,24H,3,6,9-11H2,(H,23,27)(H,25,28)/t20-/m0/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)=136.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -4.481  SlogP: 3.06127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446887  Sterimol/B1: 2.46913  Sterimol/B2: 3.63494  Sterimol/B3: 4.56506
  Sterimol/B4: 6.10282  Sterimol/L: 20.1548 
 
 Surface and Volume Properties
  Accessible surface: 647.673  Positive charged surface: 413.427  Negative charged surface: 229.527  Volume: 359
  Hydrophobic surface: 477.906  Hydrophilic surface: 169.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:  
   

Ions/Tautomers related molecules: no related molecules available.