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


CHEMDIV-ZINC06847129

 MMsINC code: MMs01047221
Type: Neutral
Formula: C15H26N4O3
SMILES:   O=C1N(CC(=O)N2C1CCC2)CC(=O)NCCN(CC)CC
InChI:   InChI=1/C15H26N4O3/c1-3-17(4-2)9-7-16-13(20)10-18-11-14(21)19-8-5-6-12(19)15(18)22/h12H,3-11H2,1-2H3,(H,16,20)/t12-/m1/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)=95.8157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.398 g/mol  logS: -1.1498  SlogP: -0.7224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638676  Sterimol/B1: 2.50192  Sterimol/B2: 3.9714  Sterimol/B3: 4.41237
  Sterimol/B4: 6.96141  Sterimol/L: 16.7911 
 
 Surface and Volume Properties
  Accessible surface: 591.392  Positive charged surface: 455.652  Negative charged surface: 135.74  Volume: 308.625
  Hydrophobic surface: 425.607  Hydrophilic surface: 165.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs01047222
CHEMDIV-ZINC06847129