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


NCID-ZINC01656891

 MMsINC code: MMs02295149
Type: Neutral
Formula: C16H21N3O2
SMILES:   O(CC(O)CNC(C)(C)C)c1c2cc([nH]c2ccc1)C#N
InChI:   InChI=1/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-7,12,18-20H,9-10H2,1-3H3/t12-/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)=70.3335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.363 g/mol  logS: -2.77504  SlogP: 2.16738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402761  Sterimol/B1: 2.37134  Sterimol/B2: 4.47419  Sterimol/B3: 4.86911
  Sterimol/B4: 6.26589  Sterimol/L: 17.2812 
 
 Surface and Volume Properties
  Accessible surface: 568.722  Positive charged surface: 354.857  Negative charged surface: 208.867  Volume: 292.125
  Hydrophobic surface: 347.557  Hydrophilic surface: 221.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02295150
NCID-ZINC01656891