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


IBS-ZINC02214173

 MMsINC code: MMs01804990
Type: Neutral
Formula: C18H19BrN4O2
SMILES:   Brc1cc2c3ncnc(N4CCC(CC4)C(OCC)=O)c3[nH]c2cc1
InChI:   InChI=1/C18H19BrN4O2/c1-2-25-18(24)11-5-7-23(8-6-11)17-16-15(20-10-21-17)13-9-12(19)3-4-14(13)22-16/h3-4,9-11,22H,2,5-8H2,1H3

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)=71.3965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.28 g/mol  logS: -4.76642  SlogP: 3.6531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269927  Sterimol/B1: 2.51875  Sterimol/B2: 3.02524  Sterimol/B3: 3.89431
  Sterimol/B4: 7.82934  Sterimol/L: 19.5694 
 
 Surface and Volume Properties
  Accessible surface: 620.3  Positive charged surface: 381.055  Negative charged surface: 233.51  Volume: 337.875
  Hydrophobic surface: 476.427  Hydrophilic surface: 143.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.