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


PUBCHEM-ZINC06620768

 MMsINC code: MMs03823410
Type: Ionized
Formula: C25H31N2O4+
SMILES:   O(CCCC)c1cc(ccc1)C(=O)C1C(N(CC[NH+](C)C)C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C25H30N2O4/c1-4-5-16-31-20-13-9-12-19(17-20)23(28)21-22(18-10-7-6-8-11-18)27(15-14-26(2)3)25(30)24(21)29/h6-13,17,21-22H,4-5,14-16H2,1-3H3/p+1/t21-,22-/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)=87.3788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.533 g/mol  logS: -4.72902  SlogP: 2.057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07148  Sterimol/B1: 4.10624  Sterimol/B2: 4.38389  Sterimol/B3: 5.07313
  Sterimol/B4: 6.38815  Sterimol/L: 21.8194 
 
 Surface and Volume Properties
  Accessible surface: 745.805  Positive charged surface: 531.92  Negative charged surface: 213.885  Volume: 434.125
  Hydrophobic surface: 561.585  Hydrophilic surface: 184.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs03823402
PUBCHEM-ZINC06620768