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


NCID-ZINC01688975

 MMsINC code: MMs02321569
Type: Neutral
Formula: C17H26N2O
SMILES:   OC(CC1CCCNC1)CN1CCCc2c1cccc2
InChI:   InChI=1/C17H26N2O/c20-16(11-14-5-3-9-18-12-14)13-19-10-4-7-15-6-1-2-8-17(15)19/h1-2,6,8,14,16,18,20H,3-5,7,9-13H2/t14-,16+/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)=108.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.408 g/mol  logS: -2.09281  SlogP: 2.18977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683017  Sterimol/B1: 3.09755  Sterimol/B2: 3.73536  Sterimol/B3: 3.82618
  Sterimol/B4: 6.98134  Sterimol/L: 15.9145 
 
 Surface and Volume Properties
  Accessible surface: 528.719  Positive charged surface: 409.154  Negative charged surface: 119.566  Volume: 291.25
  Hydrophobic surface: 461.937  Hydrophilic surface: 66.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02321570
NCID-ZINC01688975