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


CHEMSTAR-ZINC00488389

 MMsINC code: MMs01075365
Type: Neutral
Formula: C15H22N2O
SMILES:   O(C)c1cc2c([nH]cc2CCN(CC)CC)cc1
InChI:   InChI=1/C15H22N2O/c1-4-17(5-2)9-8-12-11-16-15-7-6-13(18-3)10-14(12)15/h6-7,10-11,16H,4-5,8-9H2,1-3H3

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)=47.9725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.354 g/mol  logS: -2.3125  SlogP: 3.06077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630379  Sterimol/B1: 2.2701  Sterimol/B2: 2.52114  Sterimol/B3: 4.35831
  Sterimol/B4: 7.68905  Sterimol/L: 14.5729 
 
 Surface and Volume Properties
  Accessible surface: 511.073  Positive charged surface: 377.542  Negative charged surface: 129.175  Volume: 267.5
  Hydrophobic surface: 411  Hydrophilic surface: 100.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01075366
CHEMSTAR-ZINC00488389