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


ENAMINE-ZINC06657889

 MMsINC code: MMs01695084
Type: Neutral
Formula: C21H25N4O3+
SMILES:   O=C1NC(=Nc2c1cccc2)C[NH+](CC(=O)Nc1ccc(cc1)C)CCOC
InChI:   InChI=1/C21H24N4O3/c1-15-7-9-16(10-8-15)22-20(26)14-25(11-12-28-2)13-19-23-18-6-4-3-5-17(18)21(27)24-19/h3-10H,11-14H2,1-2H3,(H,22,26)(H,23,24,27)/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)=79.6276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.456 g/mol  logS: -4.67794  SlogP: 0.93842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147139  Sterimol/B1: 2.55141  Sterimol/B2: 4.49212  Sterimol/B3: 5.29707
  Sterimol/B4: 7.55897  Sterimol/L: 18.2055 
 
 Surface and Volume Properties
  Accessible surface: 671.375  Positive charged surface: 466.015  Negative charged surface: 205.36  Volume: 377.375
  Hydrophobic surface: 551.848  Hydrophilic surface: 119.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules


MMs01695085
ENAMINE-ZINC06657889