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


PUBCHEM-ZINC02979153

 MMsINC code: MMs02972306
Type: Neutral
Formula: C24H25N3O4
SMILES:   O=C1C2C(Nc3c(N(C(=O)CCCC)C2c2cc([N+](=O)[O-])ccc2)cccc3)=CCC
1
InChI:   InChI=1/C24H25N3O4/c1-2-3-14-22(29)26-20-12-5-4-10-18(20)25-19-11-7-13-21(28)23(19)24(26)16-8-6-9-17(15-16)27(30)31/h4-6,8-12,15,23-25H,2-3,7,13-14H2,1H3/t23-,24+/m1/s1

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)=192.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -5.79586  SlogP: 5.2433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273983  Sterimol/B1: 4.71176  Sterimol/B2: 5.31839  Sterimol/B3: 5.90399
  Sterimol/B4: 6.32914  Sterimol/L: 15.6372 
 
 Surface and Volume Properties
  Accessible surface: 638.208  Positive charged surface: 381.374  Negative charged surface: 256.834  Volume: 389.125
  Hydrophobic surface: 443.842  Hydrophilic surface: 194.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.