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


PUBCHEM-ZINC06160639

 MMsINC code: MMs03571907
Type: Neutral
Formula: C24H31N3O4
SMILES:   O=C1CCC2(C3C(C4CCC(C(=O)Cn5ccnc5[N+](=O)[O-])C4(CC3)C)CCC2=C
1)C
InChI:   InChI=1/C24H31N3O4/c1-23-9-7-16(28)13-15(23)3-4-17-18-5-6-20(24(18,2)10-8-19(17)23)21(29)14-26-12-11-25-22(26)27(30)31/h11-13,17-20H,3-10,14H2,1-2H3/t17-,18+,19-,20-,23-,24-/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)=132.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.529 g/mol  logS: -7.69278  SlogP: 4.7749  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10642  Sterimol/B1: 1.969  Sterimol/B2: 4.20099  Sterimol/B3: 5.92596
  Sterimol/B4: 6.26238  Sterimol/L: 17.5949 
 
 Surface and Volume Properties
  Accessible surface: 630.257  Positive charged surface: 388.296  Negative charged surface: 241.961  Volume: 403.875
  Hydrophobic surface: 423.347  Hydrophilic surface: 206.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.