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


COMGENEX-ZINC00249988

 MMsINC code: MMs01120617
Type: Neutral
Formula: C14H19N3O
SMILES:   O=C1NC(=Nc2c1cccc2)C(NC(CC)C)C
InChI:   InChI=1/C14H19N3O/c1-4-9(2)15-10(3)13-16-12-8-6-5-7-11(12)14(18)17-13/h5-10,15H,4H2,1-3H3,(H,16,17,18)/t9-,10-/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)=40.3042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -3.14179  SlogP: 2.2366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114836  Sterimol/B1: 2.01836  Sterimol/B2: 3.88852  Sterimol/B3: 5.25831
  Sterimol/B4: 5.66392  Sterimol/L: 13.9111 
 
 Surface and Volume Properties
  Accessible surface: 483.491  Positive charged surface: 313.567  Negative charged surface: 169.924  Volume: 254
  Hydrophobic surface: 348.095  Hydrophilic surface: 135.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01120618
COMGENEX-ZINC00249988