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


NCID-ZINC05542340

 MMsINC code: MMs02472564
Type: Neutral
Formula: C20H29N3O5
SMILES:   O(CC(CN)(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CC2CCC1(C)C2
(C)C
InChI:   InChI=1/C20H29N3O5/c1-18(2)13-7-8-20(18,4)17(9-13)28-12-19(3,11-21)15-6-5-14(22(24)25)10-16(15)23(26)27/h5-6,10,13,17H,7-9,11-12,21H2,1-4H3/t13-,17-,19-,20+/m1/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)=221.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.468 g/mol  logS: -5.71378  SlogP: 3.9508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109107  Sterimol/B1: 3.58492  Sterimol/B2: 3.83014  Sterimol/B3: 4.40232
  Sterimol/B4: 5.72761  Sterimol/L: 16.8297 
 
 Surface and Volume Properties
  Accessible surface: 590.691  Positive charged surface: 334.398  Negative charged surface: 256.293  Volume: 363.75
  Hydrophobic surface: 358.271  Hydrophilic surface: 232.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.