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


CHEMBRIDGE-ZINC04856838

 MMsINC code: MMs00803797
Type: Neutral
Formula: C14H19N3O2
SMILES:   O(C)c1cc2c([nH]cc2CCNC(=O)N(C)C)cc1
InChI:   InChI=1/C14H19N3O2/c1-17(2)14(18)15-7-6-10-9-16-13-5-4-11(19-3)8-12(10)13/h4-5,8-9,16H,6-7H2,1-3H3,(H,15,18)

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)=26.0787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.325 g/mol  logS: -1.66799  SlogP: 1.99017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568794  Sterimol/B1: 2.42611  Sterimol/B2: 4.1999  Sterimol/B3: 4.44068
  Sterimol/B4: 6.46048  Sterimol/L: 15.4229 
 
 Surface and Volume Properties
  Accessible surface: 526.421  Positive charged surface: 409.575  Negative charged surface: 112.559  Volume: 262.625
  Hydrophobic surface: 427.045  Hydrophilic surface: 99.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.