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


NCID-ZINC05662601

 MMsINC code: MMs02483587
Type: Neutral
Formula: C28H21N3O4
SMILES:   O=C1N(CCNCCN2C(=O)c3c4c(cccc4ccc3)C2=O)C(=O)c2c3c1cccc3ccc2
InChI:   InChI=1/C28H21N3O4/c32-25-19-9-1-5-17-6-2-10-20(23(17)19)26(33)30(25)15-13-29-14-16-31-27(34)21-11-3-7-18-8-4-12-22(24(18)21)28(31)35/h1-12,29H,13-16H2

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)=92.2534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.493 g/mol  logS: -7.80162  SlogP: 3.4748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638178  Sterimol/B1: 2.43011  Sterimol/B2: 2.58888  Sterimol/B3: 5.29348
  Sterimol/B4: 7.26521  Sterimol/L: 20.1702 
 
 Surface and Volume Properties
  Accessible surface: 728.129  Positive charged surface: 408.115  Negative charged surface: 298.924  Volume: 426.875
  Hydrophobic surface: 591.031  Hydrophilic surface: 137.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.