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


CHEMDIV-ZINC04930363

MMsINC code: MMs00969816

Type: Ionized
Formula: C20H34N5O2+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCCCC)C[NH+]1CC(CC(C1)C)C)C
InChI:   InChI=1/C20H33N5O2/c1-6-7-8-9-25-16(13-24-11-14(2)10-15(3)12-24)21-18-17(25)19(26)23(5)20(27)22(18)4/h14-15H,6-13H2,1-5H3/p+1/t14-,15-/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)=-16.2087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.525 g/mol  logS: -3.08432  SlogP: 2.3087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108442  Sterimol/B1: 2.15447  Sterimol/B2: 3.98474  Sterimol/B3: 4.03796
  Sterimol/B4: 12.7639  Sterimol/L: 15.1812 
 
 Surface and Volume Properties
  Accessible surface: 682.42  Positive charged surface: 556.483  Negative charged surface: 125.937  Volume: 393.375
  Hydrophobic surface: 530.967  Hydrophilic surface: 151.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00969815
CHEMDIV-ZINC04930363