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


CHEMDIV-ZINC06912698

 MMsINC code: MMs01059956
Type: Neutral
Formula: C23H35N3O
SMILES:   O=C(NCCCN1CCCCC1CC)c1cc2c(n(CC)c(C)c2C)cc1
InChI:   InChI=1/C23H35N3O/c1-5-20-10-7-8-14-25(20)15-9-13-24-23(27)19-11-12-22-21(16-19)17(3)18(4)26(22)6-2/h11-12,16,20H,5-10,13-15H2,1-4H3,(H,24,27)/t20-/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)=51.5032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.553 g/mol  logS: -3.89878  SlogP: 4.92884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289276  Sterimol/B1: 2.29206  Sterimol/B2: 3.00189  Sterimol/B3: 4.94416
  Sterimol/B4: 6.86478  Sterimol/L: 20.219 
 
 Surface and Volume Properties
  Accessible surface: 709.181  Positive charged surface: 508.805  Negative charged surface: 195.118  Volume: 399.625
  Hydrophobic surface: 615.539  Hydrophilic surface: 93.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs01059957
CHEMDIV-ZINC06912698