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


AURORAFEINCHEMIE-ZINC02097268

 MMsINC code: MMs00449732
Type: Neutral
Formula: C27H31N3O2
SMILES:   O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2c1ccc(cc1)C(C)C)C(CC)C
InChI:   InChI=1/C27H31N3O2/c1-5-17(4)29-15-24(31)30-23(27(29)32)14-21-20-8-6-7-9-22(20)28-25(21)26(30)19-12-10-18(11-13-19)16(2)3/h6-13,16-17,23,26,28H,5,14-15H2,1-4H3/t17-,23+,26-/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)=139.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.564 g/mol  logS: -6.39558  SlogP: 4.87017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137602  Sterimol/B1: 3.42022  Sterimol/B2: 5.11742  Sterimol/B3: 6.04566
  Sterimol/B4: 8.52965  Sterimol/L: 16.3694 
 
 Surface and Volume Properties
  Accessible surface: 713.099  Positive charged surface: 448.54  Negative charged surface: 259.28  Volume: 428.875
  Hydrophobic surface: 551.297  Hydrophilic surface: 161.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.