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


NIH-ZINC04041207

 MMsINC code: MMs02528899
Type: Ionized
Formula: C25H26N3O5+
SMILES:   o1c2c(cc1C(=O)C1C(N(CCC[NH+]3CCOCC3)C(=O)C1=O)c1ncccc1)cccc2
InChI:   InChI=1/C25H25N3O5/c29-23(20-16-17-6-1-2-8-19(17)33-20)21-22(18-7-3-4-9-26-18)28(25(31)24(21)30)11-5-10-27-12-14-32-15-13-27/h1-4,6-9,16,21-22H,5,10-15H2/p+1/t21-,22+/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)=82.8761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.499 g/mol  logS: -4.62072  SlogP: 1.18  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487947  Sterimol/B1: 3.99583  Sterimol/B2: 4.16817  Sterimol/B3: 4.28018
  Sterimol/B4: 6.40725  Sterimol/L: 21.4603 
 
 Surface and Volume Properties
  Accessible surface: 738.24  Positive charged surface: 489.184  Negative charged surface: 243.109  Volume: 424.875
  Hydrophobic surface: 591.85  Hydrophilic surface: 146.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs02528895
NIH-ZINC04041207