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


NCID-ZINC00598887

 MMsINC code: MMs02217482
Type: Neutral
Formula: C22H24N4O2
SMILES:   Oc1cc2c3c(n(c2cc1)C)c(c1c(c3)c(ncc1)C(=O)NCCN(C)C)C
InChI:   InChI=1/C22H24N4O2/c1-13-15-7-8-23-20(22(28)24-9-10-25(2)3)17(15)12-18-16-11-14(27)5-6-19(16)26(4)21(13)18/h5-8,11-12,27H,9-10H2,1-4H3,(H,24,28)

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)=132.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -4.03067  SlogP: 3.54432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156387  Sterimol/B1: 3.07578  Sterimol/B2: 3.20151  Sterimol/B3: 3.21006
  Sterimol/B4: 10.1618  Sterimol/L: 18.2013 
 
 Surface and Volume Properties
  Accessible surface: 658.964  Positive charged surface: 469.916  Negative charged surface: 164.206  Volume: 369.375
  Hydrophobic surface: 549.642  Hydrophilic surface: 109.322
 
 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


MMs02217483
NCID-ZINC00598887