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


CHEMBLOCK-ZINC01078271

 MMsINC code: MMs00514653
Type: Neutral
Formula: C21H22N4O4
SMILES:   O(C)c1ccc(N(C(C)c2ccccc2)C(=O)Cn2c(ncc2[N+](=O)[O-])C)cc1
InChI:   InChI=1/C21H22N4O4/c1-15(17-7-5-4-6-8-17)24(18-9-11-19(29-3)12-10-18)21(26)14-23-16(2)22-13-20(23)25(27)28/h4-13,15H,14H2,1-3H3/t15-/m0/s1

Download   format file 
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)=152.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -5.01282  SlogP: 4.26462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30734  Sterimol/B1: 2.56063  Sterimol/B2: 3.091  Sterimol/B3: 7.55662
  Sterimol/B4: 9.87098  Sterimol/L: 14.6787 
 
 Surface and Volume Properties
  Accessible surface: 631.084  Positive charged surface: 372.86  Negative charged surface: 258.224  Volume: 369.75
  Hydrophobic surface: 515.209  Hydrophilic surface: 115.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.