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


IBS-ZINC02311997

 MMsINC code: MMs01829702
Type: Neutral
Formula: C23H27N3O
SMILES:   O=C(NCCCN(CC)CC)c1cc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C23H27N3O/c1-3-26(4-2)16-10-15-24-23(27)20-17-22(18-11-6-5-7-12-18)25-21-14-9-8-13-19(20)21/h5-9,11-14,17H,3-4,10,15-16H2,1-2H3,(H,24,27)

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)=86.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.489 g/mol  logS: -5.26881  SlogP: 4.3635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395456  Sterimol/B1: 2.49057  Sterimol/B2: 5.29044  Sterimol/B3: 5.37628
  Sterimol/B4: 8.81093  Sterimol/L: 17.027 
 
 Surface and Volume Properties
  Accessible surface: 701.701  Positive charged surface: 440.445  Negative charged surface: 248.902  Volume: 379.125
  Hydrophobic surface: 601.382  Hydrophilic surface: 100.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs01829703
IBS-ZINC02311997