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


AURORAFEINCHEMIE-ZINC04085094

 MMsINC code: MMs00467985
Type: Neutral
Formula: C23H27N3O2
SMILES:   O=C(N1CCCC1C(=O)NC(C)c1ccccc1)C1NCc2c(C1)cccc2
InChI:   InChI=1/C23H27N3O2/c1-16(17-8-3-2-4-9-17)25-22(27)21-12-7-13-26(21)23(28)20-14-18-10-5-6-11-19(18)15-24-20/h2-6,8-11,16,20-21,24H,7,12-15H2,1H3,(H,25,27)/t16-,20+,21+/m1/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)=114.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.19589  SlogP: 2.93117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837393  Sterimol/B1: 2.19883  Sterimol/B2: 5.33706  Sterimol/B3: 5.89981
  Sterimol/B4: 6.04677  Sterimol/L: 19.1308 
 
 Surface and Volume Properties
  Accessible surface: 668.07  Positive charged surface: 437.012  Negative charged surface: 231.057  Volume: 380
  Hydrophobic surface: 578.108  Hydrophilic surface: 89.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.