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


NCID-ZINC06018580

 MMsINC code: MMs02517578
Type: Neutral
Formula: C20H21ClN2O2
SMILES:   Clc1ccc(cc1)C1(O)N(C2CCCCC2N)C(=O)c2c1cccc2
InChI:   InChI=1/C20H21ClN2O2/c21-14-11-9-13(10-12-14)20(25)16-6-2-1-5-15(16)19(24)23(20)18-8-4-3-7-17(18)22/h1-2,5-6,9-12,17-18,25H,3-4,7-8,22H2/t17-,18-,20+/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)=76.7718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.853 g/mol  logS: -4.55031  SlogP: 3.5706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238966  Sterimol/B1: 3.23559  Sterimol/B2: 3.59368  Sterimol/B3: 4.39303
  Sterimol/B4: 8.83254  Sterimol/L: 13.8685 
 
 Surface and Volume Properties
  Accessible surface: 548.353  Positive charged surface: 312.945  Negative charged surface: 235.409  Volume: 332.75
  Hydrophobic surface: 451.584  Hydrophilic surface: 96.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02517579
NCID-ZINC06018580