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


PUBCHEM-ZINC06904660

 MMsINC code: MMs03895432
Type: Ionized
Formula: C15H31N7O2+2
SMILES:   O=C(NC1NC(NC(=O)C2NCC[NH2+]C2)CCC1)C1NCC[NH2+]C1
InChI:   InChI=1/C15H29N7O2/c23-14(10-8-16-4-6-18-10)21-12-2-1-3-13(20-12)22-15(24)11-9-17-5-7-19-11/h10-13,16-20H,1-9H2,(H,21,23)(H,22,24)/p+2/t10-,11-,12-,13+/m0/s1

Download   format file 
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)=46.6038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.46 g/mol  logS: 0.46511  SlogP: -5.2851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431324  Sterimol/B1: 2.44128  Sterimol/B2: 3.60157  Sterimol/B3: 3.65661
  Sterimol/B4: 8.6748  Sterimol/L: 18.3058 
 
 Surface and Volume Properties
  Accessible surface: 634.143  Positive charged surface: 562.566  Negative charged surface: 71.5761  Volume: 336.625
  Hydrophobic surface: 400.79  Hydrophilic surface: 233.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03895431
PUBCHEM-ZINC06904660