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


CHEMBRIDGE-ZINC04182693

 MMsINC code: MMs00765088
Type: Ionized
Formula: C21H27N4O2+
SMILES:   O1CC[NH+](CC1)CCNc1nc2CC(CC(=O)c2cn1)c1ccc(cc1)C
InChI:   InChI=1/C21H26N4O2/c1-15-2-4-16(5-3-15)17-12-19-18(20(26)13-17)14-23-21(24-19)22-6-7-25-8-10-27-11-9-25/h2-5,14,17H,6-13H2,1H3,(H,22,23,24)/p+1/t17-/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)=73.0229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -3.55239  SlogP: 1.02469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298606  Sterimol/B1: 2.56856  Sterimol/B2: 3.60508  Sterimol/B3: 3.71318
  Sterimol/B4: 7.57787  Sterimol/L: 21.5684 
 
 Surface and Volume Properties
  Accessible surface: 679.212  Positive charged surface: 519.465  Negative charged surface: 159.747  Volume: 367.875
  Hydrophobic surface: 544.428  Hydrophilic surface: 134.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00765087
CHEMBRIDGE-ZINC04182693