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


NCID-ZINC05887653

 MMsINC code: MMs02510113
Type: Neutral
Formula: C13H14N2O
SMILES:   O=C1c2c([nH]c3c2cccc3)C(NC1)CC
InChI:   InChI=1/C13H14N2O/c1-2-9-13-12(11(16)7-14-9)8-5-3-4-6-10(8)15-13/h3-6,9,14-15H,2,7H2,1H3/t9-/m1/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)=47.6718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.268 g/mol  logS: -2.55093  SlogP: 2.5004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325328  Sterimol/B1: 2.74525  Sterimol/B2: 2.99542  Sterimol/B3: 3.10225
  Sterimol/B4: 6.15992  Sterimol/L: 12.6374 
 
 Surface and Volume Properties
  Accessible surface: 417.987  Positive charged surface: 259.708  Negative charged surface: 152.425  Volume: 212.875
  Hydrophobic surface: 320.779  Hydrophilic surface: 97.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02510114
NCID-ZINC05887653