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


NCID-ZINC01698619

 MMsINC code: MMs02328886
Type: Neutral
Formula: C21H32ClNO
SMILES:   Clc1ccc(cc1)C(O)(C(CN1CCCCC1)C)C1CCCCC1
InChI:   InChI=1/C21H32ClNO/c1-17(16-23-14-6-3-7-15-23)21(24,18-8-4-2-5-9-18)19-10-12-20(22)13-11-19/h10-13,17-18,24H,2-9,14-16H2,1H3/t17-,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)=114.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.946 g/mol  logS: -5.12014  SlogP: 5.5414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135072  Sterimol/B1: 2.24414  Sterimol/B2: 5.3063  Sterimol/B3: 6.20647
  Sterimol/B4: 6.96596  Sterimol/L: 14.4959 
 
 Surface and Volume Properties
  Accessible surface: 595.976  Positive charged surface: 398.501  Negative charged surface: 197.475  Volume: 359.375
  Hydrophobic surface: 560.51  Hydrophilic surface: 35.466
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02328887
NCID-ZINC01698619