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


NCID-ZINC05410088

 MMsINC code: MMs02459870
Type: Neutral
Formula: C28H26N4O2
SMILES:   O=C1N2C(CC1C1CC3N(CCc4c3[nH]c3c4cccc3)C1=O)c1[nH]c3c(c1CC2)c
ccc3
InChI:   InChI=1/C28H26N4O2/c33-27-19(13-23-25-17(9-11-31(23)27)15-5-1-3-7-21(15)29-25)20-14-24-26-18(10-12-32(24)28(20)34)16-6-2-4-8-22(16)30-26/h1-8,19-20,23-24,29-30H,9-14H2/t19-,20-,23-,24+/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)=83.0973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.542 g/mol  logS: -4.72706  SlogP: 4.43174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418493  Sterimol/B1: 2.64166  Sterimol/B2: 3.73038  Sterimol/B3: 4.80065
  Sterimol/B4: 6.78622  Sterimol/L: 20.3931 
 
 Surface and Volume Properties
  Accessible surface: 706.267  Positive charged surface: 473.442  Negative charged surface: 221.651  Volume: 425.75
  Hydrophobic surface: 610.486  Hydrophilic surface: 95.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.