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


IBS-ZINC02217999

MMsINC code: MMs01806218

Type: Ionized
Formula: C19H25N4O2+
SMILES:   O(CC)c1cc2c3N=CN(CC4[NH+](CCC4)CC)C(=O)c3[nH]c2cc1
InChI:   InChI=1/C19H24N4O2/c1-3-22-9-5-6-13(22)11-23-12-20-17-15-10-14(25-4-2)7-8-16(15)21-18(17)19(23)24/h7-8,10,12-13,21H,3-6,9,11H2,1-2H3/p+1/t13-/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)=37.0014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -3.55524  SlogP: 1.7494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391225  Sterimol/B1: 2.53296  Sterimol/B2: 2.75673  Sterimol/B3: 4.71302
  Sterimol/B4: 6.32771  Sterimol/L: 20.0105 
 
 Surface and Volume Properties
  Accessible surface: 619.154  Positive charged surface: 451.817  Negative charged surface: 161.957  Volume: 340.5
  Hydrophobic surface: 463.638  Hydrophilic surface: 155.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01806217
IBS-ZINC02217999