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


ENAMINE-ZINC03143330

 MMsINC code: MMs01291238
Type: Neutral
Formula: C25H27N7O5
SMILES:   O(CC)c1ccc(\N=C(/N2CCN(CC2)c2nc(cc(n2)C)C)\c2cc([N+](=O)[O-]
)cc([N+](=O)[O-])c2)cc1
InChI:   InChI=1/C25H27N7O5/c1-4-37-23-7-5-20(6-8-23)28-24(19-14-21(31(33)34)16-22(15-19)32(35)36)29-9-11-30(12-10-29)25-26-17(2)13-18(3)27-25/h5-8,13-16H,4,9-12H2,1-3H3/b28-24-

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)=171.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.535 g/mol  logS: -7.30367  SlogP: 4.20904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164841  Sterimol/B1: 4.49198  Sterimol/B2: 5.63999  Sterimol/B3: 5.95526
  Sterimol/B4: 10.0157  Sterimol/L: 17.6149 
 
 Surface and Volume Properties
  Accessible surface: 811.422  Positive charged surface: 471.247  Negative charged surface: 340.174  Volume: 462.375
  Hydrophobic surface: 574.369  Hydrophilic surface: 237.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.