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


PUBCHEM-ZINC06382390

 MMsINC code: MMs03697311
Type: Tautomer
Formula: C25H22N2O4
SMILES:   Oc1cc(ccc1)C1N(Cc2cccnc2)C(=O)C(=O)C1C(=O)c1cc(ccc1C)C
InChI:   InChI=1/C25H22N2O4/c1-15-8-9-16(2)20(11-15)23(29)21-22(18-6-3-7-19(28)12-18)27(25(31)24(21)30)14-17-5-4-10-26-13-17/h3-13,21-22,28H,14H2,1-2H3/t21-,22+/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)=100.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -4.85659  SlogP: 3.91764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217528  Sterimol/B1: 3.26207  Sterimol/B2: 6.01413  Sterimol/B3: 6.51297
  Sterimol/B4: 6.70231  Sterimol/L: 15.0658 
 
 Surface and Volume Properties
  Accessible surface: 669.03  Positive charged surface: 401.691  Negative charged surface: 267.339  Volume: 395.25
  Hydrophobic surface: 521.218  Hydrophilic surface: 147.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03697310
PUBCHEM-ZINC06382390