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


NCID-ZINC01729638

 MMsINC code: MMs02352769
Type: Neutral
Formula: C21H22BrNO
SMILES:   Brc1c2c(c3cc(ccc3c1)C(=O)C(N(CC)CC)C)cccc2
InChI:   InChI=1/C21H22BrNO/c1-4-23(5-2)14(3)21(24)16-11-10-15-13-20(22)18-9-7-6-8-17(18)19(15)12-16/h6-14H,4-5H2,1-3H3/t14-/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)=117.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.317 g/mol  logS: -7.41546  SlogP: 5.6685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688579  Sterimol/B1: 2.44373  Sterimol/B2: 4.86614  Sterimol/B3: 5.03557
  Sterimol/B4: 6.31595  Sterimol/L: 17.112 
 
 Surface and Volume Properties
  Accessible surface: 592.439  Positive charged surface: 291.024  Negative charged surface: 279.79  Volume: 348.625
  Hydrophobic surface: 510.528  Hydrophilic surface: 81.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02352770
NCID-ZINC01729638