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


NCID-ZINC01679456

 MMsINC code: MMs02314033
Type: Ionized
Formula: C17H18N3O+
SMILES:   Oc1ccc2c(cccc2)c1C[NH+](CCC#N)CCC#N
InChI:   InChI=1/C17H17N3O/c18-9-3-11-20(12-4-10-19)13-16-15-6-2-1-5-14(15)7-8-17(16)21/h1-2,5-8,21H,3-4,11-13H2/p+1

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)=41.7831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.351 g/mol  logS: -3.26645  SlogP: 2.02407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233267  Sterimol/B1: 4.12027  Sterimol/B2: 4.41804  Sterimol/B3: 5.02312
  Sterimol/B4: 6.51739  Sterimol/L: 14.4831 
 
 Surface and Volume Properties
  Accessible surface: 538.105  Positive charged surface: 324.975  Negative charged surface: 203.831  Volume: 290.375
  Hydrophobic surface: 343.347  Hydrophilic surface: 194.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02314032
NCID-ZINC01679456