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


NCID-ZINC04974919

 MMsINC code: MMs02422975
Type: Neutral
Formula: C21H27NO2
SMILES:   OC(CC1NC(CCC1)CC(O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H27NO2/c23-20(16-8-3-1-4-9-16)14-18-12-7-13-19(22-18)15-21(24)17-10-5-2-6-11-17/h1-6,8-11,18-24H,7,12-15H2/t18-,19+,20-,21-/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)=60.6488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -3.64589  SlogP: 3.9355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761633  Sterimol/B1: 2.90373  Sterimol/B2: 3.28493  Sterimol/B3: 3.89068
  Sterimol/B4: 8.71233  Sterimol/L: 16.9694 
 
 Surface and Volume Properties
  Accessible surface: 601.561  Positive charged surface: 382.788  Negative charged surface: 218.773  Volume: 342.5
  Hydrophobic surface: 545.534  Hydrophilic surface: 56.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02422976
NCID-ZINC04974919