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


ASINEX-ZINC04557745

 MMsINC code: MMs00352007
Type: Ionized
Formula: C10H18NO+
SMILES:   O=C1CC([NH2+]C2C1CCCC2)C
InChI:   InChI=1/C10H17NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h7-9,11H,2-6H2,1H3/p+1/t7-,8+,9+/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)=10.2492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.26 g/mol  logS: -1.04826  SlogP: 0.4699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112071  Sterimol/B1: 2.81516  Sterimol/B2: 3.03849  Sterimol/B3: 3.33449
  Sterimol/B4: 5.26107  Sterimol/L: 11.3218 
 
 Surface and Volume Properties
  Accessible surface: 368.393  Positive charged surface: 289.513  Negative charged surface: 78.8796  Volume: 181.875
  Hydrophobic surface: 287.123  Hydrophilic surface: 81.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:  
   
Parent related molecule:


MMs00352006
ASINEX-ZINC04557745