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


ASINEX-ZINC04819267

 MMsINC code: MMs00374389
Type: Ionized
Formula: C22H26N3O4+
SMILES:   O(C)c1cc(C)c(cc1)C(=O)C1C(N(CC[NH+](C)C)C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C22H25N3O4/c1-14-13-16(29-4)5-6-17(14)20(26)18-19(15-7-9-23-10-8-15)25(12-11-24(2)3)22(28)21(18)27/h5-10,13,18-19H,11-12H2,1-4H3/p+1/t18-,19+/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)=89.3743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -2.9006  SlogP: 0.59012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113676  Sterimol/B1: 2.18172  Sterimol/B2: 4.10419  Sterimol/B3: 6.20514
  Sterimol/B4: 6.95336  Sterimol/L: 19.0516 
 
 Surface and Volume Properties
  Accessible surface: 665.277  Positive charged surface: 482.702  Negative charged surface: 182.575  Volume: 393.25
  Hydrophobic surface: 489.497  Hydrophilic surface: 175.78
 
 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:


MMs00374383
ASINEX-ZINC04819267