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


ASINEX-ZINC04535185

 MMsINC code: MMs00348925
Type: Ionized
Formula: C15H20N3O4+
SMILES:   OC1=C(C(=O)C)C(N(CC[NH2+]CCO)C1=O)c1cccnc1
InChI:   InChI=1/C15H19N3O4/c1-10(20)12-13(11-3-2-4-17-9-11)18(15(22)14(12)21)7-5-16-6-8-19/h2-4,9,13,16,19,21H,5-8H2,1H3/p+1/t13-/m0/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)=42.9472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -0.38393  SlogP: -0.9828  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111201  Sterimol/B1: 2.46781  Sterimol/B2: 4.70863  Sterimol/B3: 5.0392
  Sterimol/B4: 6.1424  Sterimol/L: 15.1974 
 
 Surface and Volume Properties
  Accessible surface: 546.663  Positive charged surface: 394.796  Negative charged surface: 151.866  Volume: 291.625
  Hydrophobic surface: 341.592  Hydrophilic surface: 205.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs00348921
ASINEX-ZINC04535185