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


ASINEX-ZINC04537145

 MMsINC code: MMs00349877
Type: Ionized
Formula: C23H28N3O4+
SMILES:   O(CCC)c1cc(ccc1)C(=O)C1C(N(CC[NH+](C)C)C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C23H27N3O4/c1-4-14-30-18-7-5-6-17(15-18)21(27)19-20(16-8-10-24-11-9-16)26(13-12-25(2)3)23(29)22(19)28/h5-11,15,19-20H,4,12-14H2,1-3H3/p+1/t19-,20+/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)=80.4776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -2.95566  SlogP: 1.0619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865775  Sterimol/B1: 2.71136  Sterimol/B2: 4.28206  Sterimol/B3: 5.81512
  Sterimol/B4: 6.52956  Sterimol/L: 20.92 
 
 Surface and Volume Properties
  Accessible surface: 719.209  Positive charged surface: 515.704  Negative charged surface: 203.506  Volume: 411.125
  Hydrophobic surface: 526.009  Hydrophilic surface: 193.2
 
 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:


MMs00349870
ASINEX-ZINC04537145