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


IBS-ZINC02586313

 MMsINC code: MMs01869516
Type: Ionized
Formula: C25H29N2O4+
SMILES:   O(CC=C)c1ccc(cc1)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(/O)\c1ccc
(cc1)C
InChI:   InChI=1/C25H28N2O4/c1-5-16-31-20-12-10-18(11-13-20)22-21(23(28)19-8-6-17(2)7-9-19)24(29)25(30)27(22)15-14-26(3)4/h5-13,22,28H,1,14-16H2,2-4H3/p+1/b23-21-/t22-/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)=91.4477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.517 g/mol  logS: -4.75663  SlogP: 2.22152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.206488  Sterimol/B1: 2.32007  Sterimol/B2: 2.4581  Sterimol/B3: 8.1592
  Sterimol/B4: 10.5932  Sterimol/L: 17.6854 
 
 Surface and Volume Properties
  Accessible surface: 738.158  Positive charged surface: 501.716  Negative charged surface: 236.443  Volume: 427.25
  Hydrophobic surface: 506.305  Hydrophilic surface: 231.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01869511
IBS-ZINC02586313