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


NCID-ZINC01730356

 MMsINC code: MMs02353297
Type: Ionized
Formula: C29H30NO2+
SMILES:   o1c2c(cc3CCCc3c2)c(c1-c1ccccc1)-c1ccc(OCC[NH+]2CCCC2)cc1
InChI:   InChI=1/C29H29NO2/c1-2-7-22(8-3-1)29-28(26-19-23-9-6-10-24(23)20-27(26)32-29)21-11-13-25(14-12-21)31-18-17-30-15-4-5-16-30/h1-3,7-8,11-14,19-20H,4-6,9-10,15-18H2/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)=93.4365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.564 g/mol  logS: -9.48905  SlogP: 5.31294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595592  Sterimol/B1: 2.54216  Sterimol/B2: 4.01174  Sterimol/B3: 4.34333
  Sterimol/B4: 12.4928  Sterimol/L: 19.3227 
 
 Surface and Volume Properties
  Accessible surface: 758.444  Positive charged surface: 547.399  Negative charged surface: 206.676  Volume: 439
  Hydrophobic surface: 722.203  Hydrophilic surface: 36.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02353296
NCID-ZINC01730356