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


ASINEX-ZINC04969333

 MMsINC code: MMs00418346
Type: Neutral
Formula: C14H29N3O
SMILES:   O=C(N1CCCCCCC1)C(NCCN(C)C)C
InChI:   InChI=1/C14H29N3O/c1-13(15-9-12-16(2)3)14(18)17-10-7-5-4-6-8-11-17/h13,15H,4-12H2,1-3H3/t13-/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)=90.0586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.406 g/mol  logS: -1.1203  SlogP: 1.3188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825447  Sterimol/B1: 2.45466  Sterimol/B2: 2.8832  Sterimol/B3: 5.14886
  Sterimol/B4: 5.2672  Sterimol/L: 15.3427 
 
 Surface and Volume Properties
  Accessible surface: 514.483  Positive charged surface: 434.934  Negative charged surface: 79.5489  Volume: 281.625
  Hydrophobic surface: 455.727  Hydrophilic surface: 58.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00418347
ASINEX-ZINC04969333