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


NANOSIN-ZINC01954502

 MMsINC code: MMs02200631
Type: Neutral
Formula: C25H21N5O5
SMILES:   Oc1ccc(NC(=O)C(=O)N\N=C\2/c3c(N(CC(=O)Nc4ccc(cc4)C)C/2=O)ccc
c3)cc1
InChI:   InChI=1/C25H21N5O5/c1-15-6-8-16(9-7-15)26-21(32)14-30-20-5-3-2-4-19(20)22(25(30)35)28-29-24(34)23(33)27-17-10-12-18(31)13-11-17/h2-13,31H,14H2,1H3,(H,26,32)(H,27,33)(H,29,34)/b28-22-

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)=167.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.473 g/mol  logS: -6.41882  SlogP: 2.14492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419361  Sterimol/B1: 2.44069  Sterimol/B2: 2.47158  Sterimol/B3: 5.64179
  Sterimol/B4: 12.4963  Sterimol/L: 20.7533 
 
 Surface and Volume Properties
  Accessible surface: 789.801  Positive charged surface: 449.765  Negative charged surface: 340.035  Volume: 427.5
  Hydrophobic surface: 550.263  Hydrophilic surface: 239.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02200632
NANOSIN-ZINC01954502