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


NCID-ZINC05496285

 MMsINC code: MMs02467699
Type: Neutral
Formula: C16H24N2O
SMILES:   O=C(NC1CC(CCC1C(C)C)C)c1ccncc1
InChI:   InChI=1/C16H24N2O/c1-11(2)14-5-4-12(3)10-15(14)18-16(19)13-6-8-17-9-7-13/h6-9,11-12,14-15H,4-5,10H2,1-3H3,(H,18,19)/t12-,14-,15-/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)=78.3481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.381 g/mol  logS: -3.49144  SlogP: 3.2722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238549  Sterimol/B1: 2.84625  Sterimol/B2: 3.73401  Sterimol/B3: 4.53825
  Sterimol/B4: 7.23223  Sterimol/L: 13.2512 
 
 Surface and Volume Properties
  Accessible surface: 489.284  Positive charged surface: 355.402  Negative charged surface: 133.882  Volume: 275.375
  Hydrophobic surface: 401.034  Hydrophilic surface: 88.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.