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


CHEMSTAR-ZINC04043997

 MMsINC code: MMs01089076
Type: Tautomer
Formula: C28H32N2O3
SMILES:   O=C1C2C(N=C(C)C(C(OC)=O)C2c2ccc(N(CC)CC)cc2)=CC(C1)c1ccccc1
InChI:   InChI=1/C28H32N2O3/c1-5-30(6-2)22-14-12-20(13-15-22)26-25(28(32)33-4)18(3)29-23-16-21(17-24(31)27(23)26)19-10-8-7-9-11-19/h7-16,21,25-27H,5-6,17H2,1-4H3/t21-,25+,26-,27+/m0/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)=110.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.575 g/mol  logS: -5.01716  SlogP: 5.1368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118916  Sterimol/B1: 2.2805  Sterimol/B2: 2.39274  Sterimol/B3: 6.23926
  Sterimol/B4: 10.8772  Sterimol/L: 18.2447 
 
 Surface and Volume Properties
  Accessible surface: 747.272  Positive charged surface: 515.245  Negative charged surface: 232.027  Volume: 450.125
  Hydrophobic surface: 622.146  Hydrophilic surface: 125.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01089075
CHEMSTAR-ZINC04043997