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


CHEMBRIDGE-ZINC00754584

 MMsINC code: MMs00643507
Type: Ionized
Formula: C22H27N4O3+
SMILES:   Oc1ccc2c(n(c(\C=C\N(C)C)c2[N+](=O)[O-])-c2ccc(cc2)C)c1C[NH+]
(C)C
InChI:   InChI=1/C22H26N4O3/c1-15-6-8-16(9-7-15)25-19(12-13-23(2)3)22(26(28)29)17-10-11-20(27)18(21(17)25)14-24(4)5/h6-13,27H,14H2,1-5H3/p+1/b13-12+

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)=101.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -4.43885  SlogP: 2.99592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181278  Sterimol/B1: 1.969  Sterimol/B2: 3.2733  Sterimol/B3: 5.74716
  Sterimol/B4: 11.5357  Sterimol/L: 14.2981 
 
 Surface and Volume Properties
  Accessible surface: 655.701  Positive charged surface: 477.854  Negative charged surface: 172.808  Volume: 393.875
  Hydrophobic surface: 506.207  Hydrophilic surface: 149.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00643505
CHEMBRIDGE-ZINC00754584