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


CHEMDIV-ZINC06912793

 MMsINC code: MMs01059977
Type: Ionized
Formula: C25H32N3O+
SMILES:   O=C(NCCC[NH+]1CCc2c(C1)cccc2)c1cc2c(n(CC)c(C)c2C)cc1
InChI:   InChI=1/C25H31N3O/c1-4-28-19(3)18(2)23-16-21(10-11-24(23)28)25(29)26-13-7-14-27-15-12-20-8-5-6-9-22(20)17-27/h5-6,8-11,16H,4,7,12-15,17H2,1-3H3,(H,26,29)/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)=53.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.551 g/mol  logS: -4.54303  SlogP: 3.57191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720087  Sterimol/B1: 2.38579  Sterimol/B2: 3.57883  Sterimol/B3: 7.05841
  Sterimol/B4: 7.2225  Sterimol/L: 20.5468 
 
 Surface and Volume Properties
  Accessible surface: 731.612  Positive charged surface: 501.952  Negative charged surface: 224.572  Volume: 416.625
  Hydrophobic surface: 638.775  Hydrophilic surface: 92.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01059976
CHEMDIV-ZINC06912793