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


NCID-ZINC05665233

 MMsINC code: MMs02485699
Type: Ionized
Formula: C21H27N4O4+
SMILES:   O1CC[NH+](CC1)CCN(C(=O)\C=C/c1ccccc1)C=1N(C)C(=O)N(C)C(=O)C=
1
InChI:   InChI=1/C21H26N4O4/c1-22-18(16-20(27)23(2)21(22)28)25(11-10-24-12-14-29-15-13-24)19(26)9-8-17-6-4-3-5-7-17/h3-9,16H,10-15H2,1-2H3/p+1/b9-8-

Download   format file 
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)=71.9021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -3.06111  SlogP: -0.1913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212469  Sterimol/B1: 2.4251  Sterimol/B2: 6.41349  Sterimol/B3: 6.44693
  Sterimol/B4: 6.86673  Sterimol/L: 14.7416 
 
 Surface and Volume Properties
  Accessible surface: 641.113  Positive charged surface: 476.614  Negative charged surface: 164.499  Volume: 390.25
  Hydrophobic surface: 508.448  Hydrophilic surface: 132.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs02485698
NCID-ZINC05665233