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


ANALYTICONDISCOVERY-ZINC05440911

MMsINC code: MMs00038413

Type: Neutral
Formula: C18H25N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)NC(C)C)C2)=C(C=C1)\C=C\C
InChI:   InChI=1/C18H25N3O2/c1-4-5-14-6-7-16(22)21-10-13-8-15(17(14)21)11-20(9-13)18(23)19-12(2)3/h4-7,12-13,15H,8-11H2,1-3H3,(H,19,23)/b5-4+/t13-,15+/m0/s1

Download   format file 
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)=54.0111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -2.9273  SlogP: 2.2847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.449761  Sterimol/B1: 2.1748  Sterimol/B2: 3.43615  Sterimol/B3: 6.34299
  Sterimol/B4: 9.61996  Sterimol/L: 11.9226 
 
 Surface and Volume Properties
  Accessible surface: 534.711  Positive charged surface: 376.005  Negative charged surface: 155.436  Volume: 315.5
  Hydrophobic surface: 425.4  Hydrophilic surface: 109.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.