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


ASINEX-ZINC00531750

MMsINC code: MMs00138301

Type: Neutral
Formula: C18H21N3O2
SMILES:   O=C1N(C)C(=O)N(c2c1c(n(c2)CCC)-c1ccc(cc1)C)C
InChI:   InChI=1/C18H21N3O2/c1-5-10-21-11-14-15(17(22)20(4)18(23)19(14)3)16(21)13-8-6-12(2)7-9-13/h6-9,11H,5,10H2,1-4H3

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)=30.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.385 g/mol  logS: -3.46123  SlogP: 3.78172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778493  Sterimol/B1: 2.3778  Sterimol/B2: 2.47997  Sterimol/B3: 4.28972
  Sterimol/B4: 9.29038  Sterimol/L: 14.1618 
 
 Surface and Volume Properties
  Accessible surface: 557.523  Positive charged surface: 408.123  Negative charged surface: 149.4  Volume: 312.25
  Hydrophobic surface: 461.529  Hydrophilic surface: 95.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.