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


COMGENEX-ZINC06677703

 MMsINC code: MMs01180207
Type: Neutral
Formula: C22H23N4O3+
SMILES:   O1CCOC1CN(C(=O)c1cc2[nH+]c[nH]c2cc1)Cc1n(c2c(c1)cccc2)C
InChI:   InChI=1/C22H22N4O3/c1-25-17(10-15-4-2-3-5-20(15)25)12-26(13-21-28-8-9-29-21)22(27)16-6-7-18-19(11-16)24-14-23-18/h2-7,10-11,14,21H,8-9,12-13H2,1H3,(H,23,24)/p+1

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)=70.1989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.451 g/mol  logS: -4.23991  SlogP: 3.1146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795045  Sterimol/B1: 3.19692  Sterimol/B2: 4.33458  Sterimol/B3: 4.82423
  Sterimol/B4: 7.36807  Sterimol/L: 17.4615 
 
 Surface and Volume Properties
  Accessible surface: 629.291  Positive charged surface: 464.012  Negative charged surface: 160.229  Volume: 375.625
  Hydrophobic surface: 482.068  Hydrophilic surface: 147.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01180208
COMGENEX-ZINC06677703