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


ACDBLOCKS-ZINC03735164

 MMsINC code: MMs00001757
Type: Neutral
Formula: C13H21N2+
SMILES:   [NH2+]1CCCCCC1Cc1nc(ccc1)C
InChI:   InChI=1/C13H20N2/c1-11-6-5-8-13(15-11)10-12-7-3-2-4-9-14-12/h5-6,8,12,14H,2-4,7,9-10H2,1H3/p+1/t12-/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)=22.1483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.325 g/mol  logS: -1.32655  SlogP: 1.43849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799132  Sterimol/B1: 2.01455  Sterimol/B2: 2.5865  Sterimol/B3: 3.70598
  Sterimol/B4: 6.70359  Sterimol/L: 12.6421 
 
 Surface and Volume Properties
  Accessible surface: 438.172  Positive charged surface: 336.164  Negative charged surface: 102.008  Volume: 229.125
  Hydrophobic surface: 418.701  Hydrophilic surface: 19.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs00001758
ACDBLOCKS-ZINC03735164