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


COMGENEX-ZINC00250277

 MMsINC code: MMs01120659
Type: Neutral
Formula: C14H19N3O
SMILES:   O=C1N(C)C(=Nc2c1cccc2)C(NCC)CC
InChI:   InChI=1/C14H19N3O/c1-4-11(15-5-2)13-16-12-9-7-6-8-10(12)14(18)17(13)3/h6-9,11,15H,4-5H2,1-3H3/t11-/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)=48.2404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -2.70859  SlogP: 2.1903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134849  Sterimol/B1: 2.40686  Sterimol/B2: 2.56886  Sterimol/B3: 5.36664
  Sterimol/B4: 7.26139  Sterimol/L: 14.3733 
 
 Surface and Volume Properties
  Accessible surface: 481.257  Positive charged surface: 328.391  Negative charged surface: 152.866  Volume: 252.375
  Hydrophobic surface: 384.725  Hydrophilic surface: 96.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs01120660
COMGENEX-ZINC00250277