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


OTAVA-ZINC05032032

 MMsINC code: MMs02588145
Type: Ionized
Formula: C25H32N3O3+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)/C(/NC(=O)c1ccc(cc1)C)=C\c1ccc(cc1)C
InChI:   InChI=1/C25H31N3O3/c1-19-4-8-21(9-5-19)18-23(27-24(29)22-10-6-20(2)7-11-22)25(30)26-12-3-13-28-14-16-31-17-15-28/h4-11,18H,3,12-17H2,1-2H3,(H,26,30)(H,27,29)/p+1/b23-18+

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)=101.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -5.35744  SlogP: 1.49574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723324  Sterimol/B1: 2.20578  Sterimol/B2: 3.76875  Sterimol/B3: 4.21936
  Sterimol/B4: 12.1855  Sterimol/L: 19.9025 
 
 Surface and Volume Properties
  Accessible surface: 781.501  Positive charged surface: 552.848  Negative charged surface: 228.653  Volume: 437.125
  Hydrophobic surface: 679.667  Hydrophilic surface: 101.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02588144
OTAVA-ZINC05032032