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


ASINEX-ZINC04736942

 MMsINC code: MMs00368585
Type: Ionized
Formula: C24H29N4O3+
SMILES:   O1CC[NH+](CC1)CC\N=C(/C)\C1C(=NN(C1=O)c1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C24H28N4O3/c1-18(25-12-13-27-14-16-31-17-15-27)22-23(19-8-10-21(30-2)11-9-19)26-28(24(22)29)20-6-4-3-5-7-20/h3-11,22H,12-17H2,1-2H3/p+1/b25-18+/t22-/m1/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)=124.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -4.34108  SlogP: 1.4383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210129  Sterimol/B1: 2.21947  Sterimol/B2: 7.59516  Sterimol/B3: 7.74613
  Sterimol/B4: 9.15462  Sterimol/L: 15.3059 
 
 Surface and Volume Properties
  Accessible surface: 749.413  Positive charged surface: 542.418  Negative charged surface: 206.995  Volume: 424.5
  Hydrophobic surface: 661.75  Hydrophilic surface: 87.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00368583
ASINEX-ZINC04736942