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


AURORAFEINCHEMIE-ZINC04085245

 MMsINC code: MMs00468021
Type: Neutral
Formula: C27H23N3O2
SMILES:   O=C1N2C(c3c1cccc3)c1[nH]c3c(c1CC2C(=O)NCCc1ccccc1)cccc3
InChI:   InChI=1/C27H23N3O2/c31-26(28-15-14-17-8-2-1-3-9-17)23-16-21-18-10-6-7-13-22(18)29-24(21)25-19-11-4-5-12-20(19)27(32)30(23)25/h1-13,23,25,29H,14-16H2,(H,28,31)/t23-,25+/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)=104.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -5.94395  SlogP: 4.09214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104603  Sterimol/B1: 2.41227  Sterimol/B2: 5.06776  Sterimol/B3: 5.7925
  Sterimol/B4: 7.93735  Sterimol/L: 18.416 
 
 Surface and Volume Properties
  Accessible surface: 706.754  Positive charged surface: 402.596  Negative charged surface: 298.937  Volume: 408
  Hydrophobic surface: 621.549  Hydrophilic surface: 85.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:  
   

Ions/Tautomers related molecules: no related molecules available.