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


ENAMINE-ZINC03287004

 MMsINC code: MMs01350993
Type: Neutral
Formula: C15H19N3O
SMILES:   O=C(N(C)C1CCN(CC1)C)c1ccc(cc1)C#N
InChI:   InChI=1/C15H19N3O/c1-17-9-7-14(8-10-17)18(2)15(19)13-5-3-12(11-16)4-6-13/h3-6,14H,7-10H2,1-2H3

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)=64.5193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.337 g/mol  logS: -2.22622  SlogP: 1.72448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607704  Sterimol/B1: 3.26298  Sterimol/B2: 3.31899  Sterimol/B3: 3.48527
  Sterimol/B4: 4.18537  Sterimol/L: 17.096 
 
 Surface and Volume Properties
  Accessible surface: 497.775  Positive charged surface: 354.705  Negative charged surface: 143.07  Volume: 263.25
  Hydrophobic surface: 386.492  Hydrophilic surface: 111.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01350994
ENAMINE-ZINC03287004