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


CHEMBRIDGE-ZINC02237639

 MMsINC code: MMs00705167
Type: Ionized
Formula: C18H30N5O2+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCCC)C[NH+]1CCCCC1C)C
InChI:   InChI=1/C18H29N5O2/c1-5-6-11-23-14(12-22-10-8-7-9-13(22)2)19-16-15(23)17(24)21(4)18(25)20(16)3/h13H,5-12H2,1-4H3/p+1/t13-/m0/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)=-19.1993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.471 g/mol  logS: -2.49277  SlogP: 1.8151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102099  Sterimol/B1: 2.44944  Sterimol/B2: 3.31131  Sterimol/B3: 4.1121
  Sterimol/B4: 11.195  Sterimol/L: 15.1155 
 
 Surface and Volume Properties
  Accessible surface: 616.813  Positive charged surface: 503.935  Negative charged surface: 112.878  Volume: 356.375
  Hydrophobic surface: 487.338  Hydrophilic surface: 129.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00705166
CHEMBRIDGE-ZINC02237639