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


CHEMBRIDGE-ZINC04687386

 MMsINC code: MMs00776817
Type: Neutral
Formula: C19H23BrN4O2
SMILES:   Brc1ccc(cc1)C(Nc1cc(N2CCN(CC2)C)ccc1[N+](=O)[O-])C
InChI:   InChI=1/C19H23BrN4O2/c1-14(15-3-5-16(20)6-4-15)21-18-13-17(7-8-19(18)24(25)26)23-11-9-22(2)10-12-23/h3-8,13-14,21H,9-12H2,1-2H3/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)=176.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.323 g/mol  logS: -5.13121  SlogP: 4.3777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562966  Sterimol/B1: 2.10069  Sterimol/B2: 3.86692  Sterimol/B3: 5.3846
  Sterimol/B4: 7.47013  Sterimol/L: 18.8594 
 
 Surface and Volume Properties
  Accessible surface: 638.474  Positive charged surface: 361.694  Negative charged surface: 276.781  Volume: 363.125
  Hydrophobic surface: 532.54  Hydrophilic surface: 105.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00776818
CHEMBRIDGE-ZINC04687386