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


IBS-ZINC05180188

 MMsINC code: MMs01927900
Type: Ionized
Formula: C23H26N5O3+
SMILES:   O=C1/C(=C(\O)/c2n3c(nc2C)C=CC=C3)/C(N(CCC[NH+](C)C)C1=O)c1cc
cnc1
InChI:   InChI=1/C23H25N5O3/c1-15-19(27-12-5-4-9-17(27)25-15)21(29)18-20(16-8-6-10-24-14-16)28(23(31)22(18)30)13-7-11-26(2)3/h4-6,8-10,12,14,20,29H,7,11,13H2,1-3H3/p+1/b21-18+/t20-/m0/s1

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)=76.2661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.493 g/mol  logS: -2.37688  SlogP: 1.13582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0948231  Sterimol/B1: 2.28011  Sterimol/B2: 3.9173  Sterimol/B3: 6.37996
  Sterimol/B4: 6.99599  Sterimol/L: 17.9673 
 
 Surface and Volume Properties
  Accessible surface: 682.36  Positive charged surface: 473.542  Negative charged surface: 208.818  Volume: 408.625
  Hydrophobic surface: 504.478  Hydrophilic surface: 177.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01927891
IBS-ZINC05180188