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


PUBCHEM-ZINC06713704

 MMsINC code: MMs03847636
Type: Neutral
Formula: C16H21N3O
SMILES:   o1cccc1C(N1CCNCC1)c1ncc(cc1)CC
InChI:   InChI=1/C16H21N3O/c1-2-13-5-6-14(18-12-13)16(15-4-3-11-20-15)19-9-7-17-8-10-19/h3-6,11-12,16-17H,2,7-10H2,1H3/t16-/m1/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)=91.6193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.364 g/mol  logS: -2.26205  SlogP: 2.32707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125063  Sterimol/B1: 3.01373  Sterimol/B2: 4.65198  Sterimol/B3: 5.12766
  Sterimol/B4: 6.76012  Sterimol/L: 14.3837 
 
 Surface and Volume Properties
  Accessible surface: 523.927  Positive charged surface: 382.658  Negative charged surface: 141.269  Volume: 279.75
  Hydrophobic surface: 459.636  Hydrophilic surface: 64.291
 
 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


MMs03847637
PUBCHEM-ZINC06713704