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


CHEMSTAR-ZINC04112999

 MMsINC code: MMs01105719
Type: Neutral
Formula: C29H23N5O6
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)

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)=159.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.532 g/mol  logS: -7.95416  SlogP: 5.2886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00568047  Sterimol/B1: 2.68578  Sterimol/B2: 3.12618  Sterimol/B3: 4.68218
  Sterimol/B4: 8.46246  Sterimol/L: 22.5908 
 
 Surface and Volume Properties
  Accessible surface: 802.842  Positive charged surface: 531.678  Negative charged surface: 250.745  Volume: 474.25
  Hydrophobic surface: 598.126  Hydrophilic surface: 204.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01105720
CHEMSTAR-ZINC04112999