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


PUBCHEM-ZINC00627275

 MMsINC code: MMs02715437
Type: Ionized
Formula: C23H28N3O3-
SMILES:   O=C(Nc1ccc(N2CCN(CC2)c2ccc(cc2)C(C)C)cc1)CCC(=O)[O-]
InChI:   InChI=1/C23H29N3O3/c1-17(2)18-3-7-20(8-4-18)25-13-15-26(16-14-25)21-9-5-19(6-10-21)24-22(27)11-12-23(28)29/h3-10,17H,11-16H2,1-2H3,(H,24,27)(H,28,29)/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)=107.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -4.90946  SlogP: 2.6052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020914  Sterimol/B1: 2.4164  Sterimol/B2: 2.74076  Sterimol/B3: 4.29265
  Sterimol/B4: 4.90528  Sterimol/L: 24.9141 
 
 Surface and Volume Properties
  Accessible surface: 716.677  Positive charged surface: 476.67  Negative charged surface: 240.006  Volume: 399.25
  Hydrophobic surface: 515.84  Hydrophilic surface: 200.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs02715436
PUBCHEM-ZINC00627275