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


CHEMDIV-ZINC00205932

 MMsINC code: MMs00839627
Type: Neutral
Formula: C20H21ClN2O
SMILES:   Clc1cc2c(NC(=O)C(N3CCCCC3)C2c2ccccc2)cc1
InChI:   InChI=1/C20H21ClN2O/c21-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(20(24)22-17)23-11-5-2-6-12-23/h1,3-4,7-10,13,18-19H,2,5-6,11-12H2,(H,22,24)/t18-,19-/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)=124.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.854 g/mol  logS: -4.79963  SlogP: 4.2785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.446084  Sterimol/B1: 2.76685  Sterimol/B2: 3.84742  Sterimol/B3: 5.53109
  Sterimol/B4: 8.46331  Sterimol/L: 11.4643 
 
 Surface and Volume Properties
  Accessible surface: 531.616  Positive charged surface: 308.882  Negative charged surface: 222.734  Volume: 322.125
  Hydrophobic surface: 474.489  Hydrophilic surface: 57.127
 
 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


MMs00839628
CHEMDIV-ZINC00205932