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


ASINEX-ZINC01771294

 MMsINC code: MMs00256654
Type: Ionized
Formula: C25H29N2O4+
SMILES:   O1CC[NH+](CC1)CCN1C(\C(=C(/O)\c2ccc(cc2)C)\C(=O)C1=O)c1ccc(c
c1)C
InChI:   InChI=1/C25H28N2O4/c1-17-3-7-19(8-4-17)22-21(23(28)20-9-5-18(2)6-10-20)24(29)25(30)27(22)12-11-26-13-15-31-16-14-26/h3-10,22,28H,11-16H2,1-2H3/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)=113.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.517 g/mol  logS: -4.97542  SlogP: 1.73574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153981  Sterimol/B1: 2.15241  Sterimol/B2: 3.03225  Sterimol/B3: 6.099
  Sterimol/B4: 10.0654  Sterimol/L: 17.524 
 
 Surface and Volume Properties
  Accessible surface: 687.517  Positive charged surface: 492.973  Negative charged surface: 194.544  Volume: 421.25
  Hydrophobic surface: 535.745  Hydrophilic surface: 151.772
 
 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:


MMs00256645
ASINEX-ZINC01771294