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


ENAMINE-ZINC06940506

 MMsINC code: MMs01714875
Type: Ionized
Formula: C18H20N3O2-
SMILES:   O=C([O-])C1C2N(CCCC2)c2n(nc(c2C1)C)-c1ccccc1
InChI:   InChI=1/C18H21N3O2/c1-12-14-11-15(18(22)23)16-9-5-6-10-20(16)17(14)21(19-12)13-7-3-2-4-8-13/h2-4,7-8,15-16H,5-6,9-11H2,1H3,(H,22,23)/p-1/t15-,16+/m1/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)=68.3397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.377 g/mol  logS: -3.04164  SlogP: 1.46179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112933  Sterimol/B1: 2.11777  Sterimol/B2: 3.62096  Sterimol/B3: 3.647
  Sterimol/B4: 10.0731  Sterimol/L: 13.8518 
 
 Surface and Volume Properties
  Accessible surface: 530.486  Positive charged surface: 331.467  Negative charged surface: 199.018  Volume: 303.875
  Hydrophobic surface: 435.538  Hydrophilic surface: 94.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs01714874
ENAMINE-ZINC06940506