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


CHEMSTAR-ZINC04112999

 MMsINC code: MMs01105720
Type: Ionized
Formula: C29H22N5O6-
SMILES:   O(c1ccc(cc1OC)-c1nc2c(c3c(cc2)cccc3)c(c1)C(=O)[O-])c1nc2N(C)
C(=O)N(C)C(=O)c2n1C
InChI:   InChI=1/C29H23N5O6/c1-32-24-25(33(2)29(38)34(3)26(24)35)31-28(32)40-21-12-10-16(13-22(21)39-4)20-14-18(27(36)37)23-17-8-6-5-7-15(17)9-11-19(23)30-20/h5-14H,1-4H3,(H,36,37)/p-1

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)=76.8671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.524 g/mol  logS: -8.21461  SlogP: 3.9539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180514  Sterimol/B1: 2.41933  Sterimol/B2: 3.90286  Sterimol/B3: 4.62351
  Sterimol/B4: 8.12451  Sterimol/L: 23.4444 
 
 Surface and Volume Properties
  Accessible surface: 818.256  Positive charged surface: 522.344  Negative charged surface: 274.509  Volume: 478.625
  Hydrophobic surface: 622.361  Hydrophilic surface: 195.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01105719
CHEMSTAR-ZINC04112999