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


OTAVA-ZINC01167462

 MMsINC code: MMs02559271
Type: Tautomer
Formula: C24H22N4O6
SMILES:   O(C)c1ccc(cc1)/C(/O)=C/1\C(N(CCCn2ccnc2)C(=O)C\1=O)c1cc([N+]
(=O)[O-])ccc1
InChI:   InChI=1/C24H22N4O6/c1-34-19-8-6-16(7-9-19)22(29)20-21(17-4-2-5-18(14-17)28(32)33)27(24(31)23(20)30)12-3-11-26-13-10-25-15-26/h2,4-10,13-15,21,29H,3,11-12H2,1H3/b22-20+/t21-/m0/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)=138.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.462 g/mol  logS: -5.19755  SlogP: 3.6738  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105624  Sterimol/B1: 2.5388  Sterimol/B2: 5.00233  Sterimol/B3: 5.76126
  Sterimol/B4: 7.50849  Sterimol/L: 19.1403 
 
 Surface and Volume Properties
  Accessible surface: 706.79  Positive charged surface: 437.644  Negative charged surface: 269.146  Volume: 415.25
  Hydrophobic surface: 496.749  Hydrophilic surface: 210.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs02559267
OTAVA-ZINC01167462