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


IBS-ZINC04955426

 MMsINC code: MMs01909204
Type: Ionized
Formula: C25H29N4O2+
SMILES:   O=C(N\C(=C\c1c2c(n(c1)C)cccc2)\C(=O)N1CC[NH+](CC1)C)c1ccc(cc
1)C
InChI:   InChI=1/C25H28N4O2/c1-18-8-10-19(11-9-18)24(30)26-22(25(31)29-14-12-27(2)13-15-29)16-20-17-28(3)23-7-5-4-6-21(20)23/h4-11,16-17H,12-15H2,1-3H3,(H,26,30)/p+1/b22-16-

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)=101.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -4.61703  SlogP: 1.97372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144177  Sterimol/B1: 2.02933  Sterimol/B2: 3.08911  Sterimol/B3: 5.74828
  Sterimol/B4: 12.3495  Sterimol/L: 15.7964 
 
 Surface and Volume Properties
  Accessible surface: 725.773  Positive charged surface: 510.279  Negative charged surface: 210.339  Volume: 425.125
  Hydrophobic surface: 630.028  Hydrophilic surface: 95.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01909203
IBS-ZINC04955426