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


NCID-ZINC05105126

 MMsINC code: MMs02441416
Type: Neutral
Formula: C21H22BrNO
SMILES:   Brc1ccc(cc1)C(=O)C1N(C1c1ccccc1)C1CCCCC1
InChI:   InChI=1/C21H22BrNO/c22-17-13-11-16(12-14-17)21(24)20-19(15-7-3-1-4-8-15)23(20)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18-20H,2,5-6,9-10H2/t19-,20-,23+/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)=74.8858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.317 g/mol  logS: -6.06595  SlogP: 5.4855  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137893  Sterimol/B1: 2.20951  Sterimol/B2: 3.40297  Sterimol/B3: 4.5631
  Sterimol/B4: 7.42748  Sterimol/L: 16.6672 
 
 Surface and Volume Properties
  Accessible surface: 596.76  Positive charged surface: 341.191  Negative charged surface: 255.569  Volume: 350.375
  Hydrophobic surface: 567.268  Hydrophilic surface: 29.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02441417
NCID-ZINC05105126