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


CHEMDIV-ZINC02232653

 MMsINC code: MMs00872209
Type: Ionized
Formula: C20H30N5O2+
SMILES:   O(CC[NH+]1CCn2c(nc3cc(NC(=O)NC4CCCCC4)ccc23)C1)C
InChI:   InChI=1/C20H29N5O2/c1-27-12-11-24-9-10-25-18-8-7-16(13-17(18)23-19(25)14-24)22-20(26)21-15-5-3-2-4-6-15/h7-8,13,15H,2-6,9-12,14H2,1H3,(H2,21,22,26)/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)=22.9062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.493 g/mol  logS: -3.1834  SlogP: 2.0682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311797  Sterimol/B1: 2.315  Sterimol/B2: 2.52189  Sterimol/B3: 5.25524
  Sterimol/B4: 7.54988  Sterimol/L: 20.7245 
 
 Surface and Volume Properties
  Accessible surface: 689.279  Positive charged surface: 563.278  Negative charged surface: 126.001  Volume: 372.25
  Hydrophobic surface: 579.531  Hydrophilic surface: 109.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00872208
CHEMDIV-ZINC02232653