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


NCID-ZINC01569700

 MMsINC code: MMs02230289
Type: Neutral
Formula: C20H23NO
SMILES:   OC(CN(CC)CC)c1c2c(c3c(c1)cccc3)cccc2
InChI:   InChI=1/C20H23NO/c1-3-21(4-2)14-20(22)19-13-15-9-5-6-10-16(15)17-11-7-8-12-18(17)19/h5-13,20,22H,3-4,14H2,1-2H3/t20-/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)=100.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.41 g/mol  logS: -5.46397  SlogP: 4.4637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681045  Sterimol/B1: 2.33786  Sterimol/B2: 2.46951  Sterimol/B3: 4.80948
  Sterimol/B4: 8.31798  Sterimol/L: 15.0837 
 
 Surface and Volume Properties
  Accessible surface: 542.36  Positive charged surface: 320.637  Negative charged surface: 202.255  Volume: 312.375
  Hydrophobic surface: 465.582  Hydrophilic surface: 76.778
 
 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


MMs02230290
NCID-ZINC01569700