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


NCID-ZINC01687280

 MMsINC code: MMs02319992
Type: Neutral
Formula: C21H29NO
SMILES:   OC(C(N(CC)CC)C)c1c2c(c3CCCCc3c1)cccc2
InChI:   InChI=1/C21H29NO/c1-4-22(5-2)15(3)21(23)20-14-16-10-6-7-11-17(16)18-12-8-9-13-19(18)20/h8-9,12-15,21,23H,4-7,10-11H2,1-3H3/t15-,21+/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)=106.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.469 g/mol  logS: -5.78954  SlogP: 4.57774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195009  Sterimol/B1: 2.52473  Sterimol/B2: 5.47902  Sterimol/B3: 6.02706
  Sterimol/B4: 6.71191  Sterimol/L: 12.7436 
 
 Surface and Volume Properties
  Accessible surface: 538.759  Positive charged surface: 362.077  Negative charged surface: 171.758  Volume: 334.5
  Hydrophobic surface: 453.251  Hydrophilic surface: 85.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02319993
NCID-ZINC01687280