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


PUBCHEM-ZINC06601123

 MMsINC code: MMs03816182
Type: Neutral
Formula: C23H27N5O6
SMILES:   O(CC)c1ccc(NC(=O)C(=O)NCCN2CCN(CC2)C(=O)c2cc([N+](=O)[O-])cc
c2)cc1
InChI:   InChI=1/C23H27N5O6/c1-2-34-20-8-6-18(7-9-20)25-22(30)21(29)24-10-11-26-12-14-27(15-13-26)23(31)17-4-3-5-19(16-17)28(32)33/h3-9,16H,2,10-15H2,1H3,(H,24,29)(H,25,30)

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)=166.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.498 g/mol  logS: -4.80857  SlogP: 1.5062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316106  Sterimol/B1: 3.58529  Sterimol/B2: 4.78553  Sterimol/B3: 5.73407
  Sterimol/B4: 5.9908  Sterimol/L: 24.4907 
 
 Surface and Volume Properties
  Accessible surface: 797.097  Positive charged surface: 494.312  Negative charged surface: 302.785  Volume: 427.125
  Hydrophobic surface: 546.932  Hydrophilic surface: 250.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03816183
PUBCHEM-ZINC06601123