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


NCID-ZINC01669472

 MMsINC code: MMs02305552
Type: Neutral
Formula: C20H25NO
SMILES:   OC(C(NC1CCCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H25NO/c22-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21-18-14-8-3-9-15-18/h1-2,4-7,10-13,18-22H,3,8-9,14-15H2/t19-,20+/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)=85.9125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -4.16188  SlogP: 4.5746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137674  Sterimol/B1: 2.53528  Sterimol/B2: 3.40446  Sterimol/B3: 4.43799
  Sterimol/B4: 8.24797  Sterimol/L: 14.6868 
 
 Surface and Volume Properties
  Accessible surface: 539.056  Positive charged surface: 362.582  Negative charged surface: 176.474  Volume: 315
  Hydrophobic surface: 500.976  Hydrophilic surface: 38.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02305553
NCID-ZINC01669472