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


ASINEX-ZINC04969386

 MMsINC code: MMs00418406
Type: Neutral
Formula: C14H29N3O
SMILES:   O=C(N1C(CCCC1C)C)CNCCCN(C)C
InChI:   InChI=1/C14H29N3O/c1-12-7-5-8-13(2)17(12)14(18)11-15-9-6-10-16(3)4/h12-13,15H,5-11H2,1-4H3/t12-,13+

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)=154.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.406 g/mol  logS: -0.93229  SlogP: 1.3172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318264  Sterimol/B1: 2.24256  Sterimol/B2: 2.72901  Sterimol/B3: 3.30604
  Sterimol/B4: 7.17384  Sterimol/L: 17.1792 
 
 Surface and Volume Properties
  Accessible surface: 538.044  Positive charged surface: 460.932  Negative charged surface: 77.1116  Volume: 279.5
  Hydrophobic surface: 463.383  Hydrophilic surface: 74.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00418407
ASINEX-ZINC04969386