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


IBS-ZINC02340790

 MMsINC code: MMs01837245
Type: Ionized
Formula: C25H27N2O3+
SMILES:   O\1c2c(ccc(O)c2C[NH+]2CC(CC(C2)C)C)C(=O)/C/1=C/c1c2c([nH]c1)
cccc2
InChI:   InChI=1/C25H26N2O3/c1-15-9-16(2)13-27(12-15)14-20-22(28)8-7-19-24(29)23(30-25(19)20)10-17-11-26-21-6-4-3-5-18(17)21/h3-8,10-11,15-16,26,28H,9,12-14H2,1-2H3/p+1/b23-10+/t15-,16-/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)=62.3442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.502 g/mol  logS: -5.48119  SlogP: 3.8169  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0570078  Sterimol/B1: 2.12532  Sterimol/B2: 5.51872  Sterimol/B3: 5.79875
  Sterimol/B4: 6.07304  Sterimol/L: 19.607 
 
 Surface and Volume Properties
  Accessible surface: 689.383  Positive charged surface: 462.617  Negative charged surface: 220.915  Volume: 400.25
  Hydrophobic surface: 541.552  Hydrophilic surface: 147.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01837244
IBS-ZINC02340790