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


NCID-ZINC01568074

 MMsINC code: MMs02229033
Type: Ionized
Formula: C20H22N4O+2
SMILES:   o1c(-c2ccc(cc2)C(=[NH2+])N)c(C)c(C)c1-c1ccc(cc1)C(=[NH2+])N
InChI:   InChI=1/C20H20N4O/c1-11-12(2)18(14-5-9-16(10-6-14)20(23)24)25-17(11)13-3-7-15(8-4-13)19(21)22/h3-10H,1-2H3,(H3,21,22)(H3,23,24)/p+2

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)=40.9215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.423 g/mol  logS: -6.95181  SlogP: 0.15924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475222  Sterimol/B1: 2.36077  Sterimol/B2: 3.29741  Sterimol/B3: 3.31677
  Sterimol/B4: 7.71354  Sterimol/L: 17.6446 
 
 Surface and Volume Properties
  Accessible surface: 618.323  Positive charged surface: 428.469  Negative charged surface: 189.854  Volume: 340.25
  Hydrophobic surface: 366.728  Hydrophilic surface: 251.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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:  
   
Parent related molecule:


MMs02229032
NCID-ZINC01568074