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


IBS-ZINC02249470

 MMsINC code: MMs01814970
Type: Ionized
Formula: C23H26N3O3+
SMILES:   O(CC[NH+](C)C)C(=O)/C(/NC(=O)c1ccccc1)=C/c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C23H25N3O3/c1-25(2)13-14-29-23(28)20(24-22(27)17-9-5-4-6-10-17)15-18-16-26(3)21-12-8-7-11-19(18)21/h4-12,15-16H,13-14H2,1-3H3,(H,24,27)/p+1/b20-15-

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)=66.7985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.479 g/mol  logS: -4.33586  SlogP: 1.9961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866078  Sterimol/B1: 2.1453  Sterimol/B2: 5.34372  Sterimol/B3: 5.74856
  Sterimol/B4: 7.2811  Sterimol/L: 16.6396 
 
 Surface and Volume Properties
  Accessible surface: 681.96  Positive charged surface: 474.86  Negative charged surface: 201.537  Volume: 397.625
  Hydrophobic surface: 591.819  Hydrophilic surface: 90.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01814969
IBS-ZINC02249470