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


ENAMINE-ZINC06882258

 MMsINC code: MMs01710886
Type: Neutral
Formula: C21H21N3O
SMILES:   O=C(N)C1CCCN(C1)c1nc2c(cccc2)c(c1)-c1ccccc1
InChI:   InChI=1/C21H21N3O/c22-21(25)16-9-6-12-24(14-16)20-13-18(15-7-2-1-3-8-15)17-10-4-5-11-19(17)23-20/h1-5,7-8,10-11,13,16H,6,9,12,14H2,(H2,22,25)/t16-/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)=104.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.419 g/mol  logS: -5.22589  SlogP: 3.6035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474355  Sterimol/B1: 2.48584  Sterimol/B2: 3.18838  Sterimol/B3: 3.43014
  Sterimol/B4: 9.08431  Sterimol/L: 16.4554 
 
 Surface and Volume Properties
  Accessible surface: 591.641  Positive charged surface: 370.63  Negative charged surface: 212.421  Volume: 329.625
  Hydrophobic surface: 467.618  Hydrophilic surface: 124.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.