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


PUBCHEM-ZINC03737860

 MMsINC code: MMs03064938
Type: Ionized
Formula: C23H29N2O2+
SMILES:   O(CC)c1cc(CC)c(cc1)C1[NH2+]CCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C23H28N2O2/c1-4-15-13-16(26-5-2)7-9-18(15)22-23-19(11-12-24-22)20-14-17(27-6-3)8-10-21(20)25-23/h7-10,13-14,22,24-25H,4-6,11-12H2,1-3H3/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)=57.4078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.497 g/mol  logS: -5.2399  SlogP: 3.83204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867465  Sterimol/B1: 2.25543  Sterimol/B2: 2.90424  Sterimol/B3: 5.49481
  Sterimol/B4: 9.41159  Sterimol/L: 19.5395 
 
 Surface and Volume Properties
  Accessible surface: 689.089  Positive charged surface: 502.846  Negative charged surface: 179.913  Volume: 380.125
  Hydrophobic surface: 566.905  Hydrophilic surface: 122.184
 
 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:


MMs03064937
PUBCHEM-ZINC03737860