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


MAYBRIDGE-ZINC03138748

 MMsINC code: MMs02161713
Type: Ionized
Formula: C21H27N2O3+
SMILES:   O(C)c1cc(ccc1OC)CC[NH2+]CC(O)Cn1c2c(cccc2)cc1
InChI:   InChI=1/C21H26N2O3/c1-25-20-8-7-16(13-21(20)26-2)9-11-22-14-18(24)15-23-12-10-17-5-3-4-6-19(17)23/h3-8,10,12-13,18,22,24H,9,11,14-15H2,1-2H3/p+1/t18-/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)=81.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.458 g/mol  logS: -3.03893  SlogP: 2.09187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247039  Sterimol/B1: 2.88911  Sterimol/B2: 2.94592  Sterimol/B3: 3.96835
  Sterimol/B4: 7.20256  Sterimol/L: 21.0225 
 
 Surface and Volume Properties
  Accessible surface: 687.193  Positive charged surface: 502.309  Negative charged surface: 179.775  Volume: 368
  Hydrophobic surface: 599.939  Hydrophilic surface: 87.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02161712
MAYBRIDGE-ZINC03138748