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


NCID-ZINC02041496

 MMsINC code: MMs02379040
Type: Neutral
Formula: C13H18N2O2
SMILES:   OC1c2c3c(n(c2CN(C1)C)C)CCCC3=O
InChI:   InChI=1/C13H18N2O2/c1-14-6-9-13(11(17)7-14)12-8(15(9)2)4-3-5-10(12)16/h11,17H,3-7H2,1-2H3/t11-/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)=53.9813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -0.39173  SlogP: 1.74397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571237  Sterimol/B1: 1.969  Sterimol/B2: 2.60508  Sterimol/B3: 3.26698
  Sterimol/B4: 7.78844  Sterimol/L: 12.8522 
 
 Surface and Volume Properties
  Accessible surface: 444.357  Positive charged surface: 369.354  Negative charged surface: 75.0027  Volume: 232.5
  Hydrophobic surface: 352.057  Hydrophilic surface: 92.3
 
 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


MMs02379041
NCID-ZINC02041496