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


IBS-ZINC02224406

 MMsINC code: MMs01808074
Type: Ionized
Formula: C25H30N3O3+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(C(=O)c1c2c([nH]c1C)cc(cc2)C)
C
InChI:   InChI=1/C25H29N3O3/c1-16-4-6-20-21(12-16)26-17(2)24(20)25(29)18(3)28-10-8-27(9-11-28)14-19-5-7-22-23(13-19)31-15-30-22/h4-7,12-13,18,26H,8-11,14-15H2,1-3H3/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)=114.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -4.73744  SlogP: 2.75174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780085  Sterimol/B1: 3.37915  Sterimol/B2: 4.41606  Sterimol/B3: 5.52298
  Sterimol/B4: 6.33191  Sterimol/L: 20.5336 
 
 Surface and Volume Properties
  Accessible surface: 723.987  Positive charged surface: 494.104  Negative charged surface: 225.209  Volume: 421.875
  Hydrophobic surface: 586.386  Hydrophilic surface: 137.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01808073
IBS-ZINC02224406