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


IFLAB-ZINC04850842

 MMsINC code: MMs02064807
Type: Ionized
Formula: C23H32N3O+
SMILES:   O=C(NCC([NH+]1CCN(CC1)C)c1ccc(cc1)C)CCc1ccccc1
InChI:   InChI=1/C23H31N3O/c1-19-8-11-21(12-9-19)22(26-16-14-25(2)15-17-26)18-24-23(27)13-10-20-6-4-3-5-7-20/h3-9,11-12,22H,10,13-18H2,1-2H3,(H,24,27)/p+1/t22-/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)=89.0318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.529 g/mol  logS: -3.63645  SlogP: 1.71089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593364  Sterimol/B1: 2.04452  Sterimol/B2: 3.4948  Sterimol/B3: 3.56754
  Sterimol/B4: 10.1317  Sterimol/L: 19.5927 
 
 Surface and Volume Properties
  Accessible surface: 703.457  Positive charged surface: 523.313  Negative charged surface: 180.145  Volume: 399.125
  Hydrophobic surface: 648.23  Hydrophilic surface: 55.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02064806
IFLAB-ZINC04850842