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


NCID-ZINC01639363

 MMsINC code: MMs02281636
Type: Neutral
Formula: C22H26N4O
SMILES:   O(C)c1cc2c3c4c([nH]c3ccc2cc1)c(cnc4NCCCN(C)C)C
InChI:   InChI=1/C22H26N4O/c1-14-13-24-22(23-10-5-11-26(2)3)20-19-17-12-16(27-4)8-6-15(17)7-9-18(19)25-21(14)20/h6-9,12-13,25H,5,10-11H2,1-4H3,(H,23,24)

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)=127.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.477 g/mol  logS: -4.55943  SlogP: 4.54992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546263  Sterimol/B1: 3.01088  Sterimol/B2: 3.2061  Sterimol/B3: 3.70444
  Sterimol/B4: 9.37352  Sterimol/L: 15.7595 
 
 Surface and Volume Properties
  Accessible surface: 617.973  Positive charged surface: 469.278  Negative charged surface: 128.711  Volume: 364.5
  Hydrophobic surface: 567.122  Hydrophilic surface: 50.851
 
 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


MMs02281637
NCID-ZINC01639363