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


IBS-ZINC01783184

 MMsINC code: MMs01774645
Type: Ionized
Formula: C27H34NO2+
SMILES:   O(C)c1ccccc1C(CC[NH2+]C(C)c1ccccc1)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C27H33NO2/c1-20(2)30-24-16-14-23(15-17-24)25(26-12-8-9-13-27(26)29-4)18-19-28-21(3)22-10-6-5-7-11-22/h5-17,20-21,25,28H,18-19H2,1-4H3/p+1/t21-,25+/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)=86.7384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.574 g/mol  logS: -5.85698  SlogP: 5.4245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104929  Sterimol/B1: 2.64559  Sterimol/B2: 3.72446  Sterimol/B3: 5.92996
  Sterimol/B4: 10.1614  Sterimol/L: 19.2086 
 
 Surface and Volume Properties
  Accessible surface: 783.38  Positive charged surface: 528.412  Negative charged surface: 254.968  Volume: 444.25
  Hydrophobic surface: 703.924  Hydrophilic surface: 79.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01774644
IBS-ZINC01783184