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


PHARMEK-ZINC01872162

 MMsINC code: MMs02623572
Type: Ionized
Formula: C16H25N2+
SMILES:   [NH3+]CCCn1c2c(cccc2)c(CC)c1CCC
InChI:   InChI=1/C16H24N2/c1-3-8-15-13(4-2)14-9-5-6-10-16(14)18(15)12-7-11-17/h5-6,9-10H,3-4,7-8,11-12,17H2,1-2H3/p+1

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)=18.8975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.39 g/mol  logS: -3.1436  SlogP: 3.05454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10873  Sterimol/B1: 2.04989  Sterimol/B2: 2.57738  Sterimol/B3: 3.95738
  Sterimol/B4: 10.7115  Sterimol/L: 13.8536 
 
 Surface and Volume Properties
  Accessible surface: 518.235  Positive charged surface: 392.679  Negative charged surface: 121.559  Volume: 283.625
  Hydrophobic surface: 390.395  Hydrophilic surface: 127.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02623571
PHARMEK-ZINC01872162