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


ASINEX-ZINC04966401

 MMsINC code: MMs00415155
Type: Ionized
Formula: C24H31N4O3+
SMILES:   O(C)c1ccc(OC)cc1NC(=O)C[NH+]1CCC(CC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C24H30N4O3/c1-15-11-19-20(12-16(15)2)27-24(26-19)17-7-9-28(10-8-17)14-23(29)25-21-13-18(30-3)5-6-22(21)31-4/h5-6,11-13,17H,7-10,14H2,1-4H3,(H,25,29)(H,26,27)/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)=79.2998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -5.0169  SlogP: 2.59794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204603  Sterimol/B1: 3.6446  Sterimol/B2: 3.75004  Sterimol/B3: 4.32713
  Sterimol/B4: 7.75907  Sterimol/L: 21.8421 
 
 Surface and Volume Properties
  Accessible surface: 764.524  Positive charged surface: 575.559  Negative charged surface: 188.965  Volume: 426.25
  Hydrophobic surface: 662.983  Hydrophilic surface: 101.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs00415154
ASINEX-ZINC04966401