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


CHEMBRIDGE-ZINC00757107

 MMsINC code: MMs00644020
Type: Ionized
Formula: C18H28NO+
SMILES:   O(C)c1ccc(cc1)CC([NH2+]CCC=1CCCCC=1)C
InChI:   InChI=1/C18H27NO/c1-15(14-17-8-10-18(20-2)11-9-17)19-13-12-16-6-4-3-5-7-16/h6,8-11,15,19H,3-5,7,12-14H2,1-2H3/p+1/t15-/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)=44.5904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.428 g/mol  logS: -3.5074  SlogP: 3.08007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813403  Sterimol/B1: 2.22703  Sterimol/B2: 3.62935  Sterimol/B3: 3.86016
  Sterimol/B4: 9.82176  Sterimol/L: 15.4019 
 
 Surface and Volume Properties
  Accessible surface: 590.163  Positive charged surface: 456.234  Negative charged surface: 133.929  Volume: 312.125
  Hydrophobic surface: 534.966  Hydrophilic surface: 55.197
 
 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:  
   
Parent related molecule:


MMs00644019
CHEMBRIDGE-ZINC00757107