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


PUBCHEM-ZINC00712017

 MMsINC code: MMs02732162
Type: Neutral
Formula: C15H21N3O2
SMILES:   O(CC(O)CNC(C)C)c1ncc2c(CCC2)c1C#N
InChI:   InChI=1/C15H21N3O2/c1-10(2)17-8-12(19)9-20-15-14(6-16)13-5-3-4-11(13)7-18-15/h7,10,12,17,19H,3-5,8-9H2,1-2H3/t12-/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)=53.1326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -2.1057  SlogP: 1.17962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323579  Sterimol/B1: 2.34153  Sterimol/B2: 3.33286  Sterimol/B3: 4.37956
  Sterimol/B4: 6.44776  Sterimol/L: 17.9183 
 
 Surface and Volume Properties
  Accessible surface: 561.148  Positive charged surface: 409.68  Negative charged surface: 151.468  Volume: 282.25
  Hydrophobic surface: 384.16  Hydrophilic surface: 176.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02732163
PUBCHEM-ZINC00712017