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


PEPTECH-ZINC04241964

 MMsINC code: MMs02617538
Type: Neutral
Formula: C10H14N2O2
SMILES:   OC(=O)C(N)Cc1ccccc1CN
InChI:   InChI=1/C10H14N2O2/c11-6-8-4-2-1-3-7(8)5-9(12)10(13)14/h1-4,9H,5-6,11-12H2,(H,13,14)/t9-/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)=51.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.234 g/mol  logS: -0.77203  SlogP: 0.36607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119496  Sterimol/B1: 2.49253  Sterimol/B2: 2.85739  Sterimol/B3: 3.26087
  Sterimol/B4: 5.98417  Sterimol/L: 11.7812 
 
 Surface and Volume Properties
  Accessible surface: 388.453  Positive charged surface: 256.602  Negative charged surface: 131.851  Volume: 192.25
  Hydrophobic surface: 198.118  Hydrophilic surface: 190.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02617539
PEPTECH-ZINC04241964