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


CHEMBRIDGE-ZINC04842814

 MMsINC code: MMs00800190
Type: Ionized
Formula: C18H29N2O2+
SMILES:   O(CCCC[NH+]1CCN(CC1)C)c1ccccc1C(=O)CC
InChI:   InChI=1/C18H28N2O2/c1-3-17(21)16-8-4-5-9-18(16)22-15-7-6-10-20-13-11-19(2)12-14-20/h4-5,8-9H,3,6-7,10-15H2,1-2H3/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)=80.5395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.442 g/mol  logS: -2.27307  SlogP: 1.2686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534344  Sterimol/B1: 2.16941  Sterimol/B2: 3.72153  Sterimol/B3: 4.06193
  Sterimol/B4: 9.03641  Sterimol/L: 18.2512 
 
 Surface and Volume Properties
  Accessible surface: 620.309  Positive charged surface: 499.058  Negative charged surface: 121.251  Volume: 333.125
  Hydrophobic surface: 549.086  Hydrophilic surface: 71.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00800189
CHEMBRIDGE-ZINC04842814