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


NCID-ZINC01696541

 MMsINC code: MMs02327279
Type: Neutral
Formula: C15H19N3O
SMILES:   Oc1cc(C)c(cc1CN(CCC#N)CCC#N)C
InChI:   InChI=1/C15H19N3O/c1-12-9-14(15(19)10-13(12)2)11-18(7-3-5-16)8-4-6-17/h9-10,19H,3-4,7-8,11H2,1-2H3

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)=53.9062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.337 g/mol  logS: -2.3608  SlogP: 2.90481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1468  Sterimol/B1: 2.32022  Sterimol/B2: 4.88628  Sterimol/B3: 5.12351
  Sterimol/B4: 5.50331  Sterimol/L: 14.6975 
 
 Surface and Volume Properties
  Accessible surface: 516.734  Positive charged surface: 326.268  Negative charged surface: 190.466  Volume: 270.125
  Hydrophobic surface: 316.869  Hydrophilic surface: 199.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02327280
NCID-ZINC01696541