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


PUBCHEM-ZINC05408347

 MMsINC code: MMs03258898
Type: Ionized
Formula: C26H33N2O3+
SMILES:   O=C1C(C(=O)c2ccc(cc2)C)C(N(CCC[NH+](CC)CC)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C26H32N2O3/c1-5-27(6-2)16-7-17-28-23(20-12-8-18(3)9-13-20)22(25(30)26(28)31)24(29)21-14-10-19(4)11-15-21/h8-15,22-23H,5-7,16-17H2,1-4H3/p+1/t22-,23+/m1/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)=69.8678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.561 g/mol  logS: -5.43847  SlogP: 2.66524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123302  Sterimol/B1: 2.33092  Sterimol/B2: 4.05488  Sterimol/B3: 5.76124
  Sterimol/B4: 10.9058  Sterimol/L: 18.3558 
 
 Surface and Volume Properties
  Accessible surface: 770.684  Positive charged surface: 485.725  Negative charged surface: 284.959  Volume: 442.5
  Hydrophobic surface: 614.154  Hydrophilic surface: 156.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03258893
PUBCHEM-ZINC05408347