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


IBS-ZINC02274378

 MMsINC code: MMs01821247
Type: Neutral
Formula: C27H23NO
SMILES:   O1C23N(C4=C(CC2CCc2c3cccc2)CCc2c4cccc2)c2c1cccc2
InChI:   InChI=1/C27H23NO/c1-3-9-22-18(7-1)13-14-20-17-21-16-15-19-8-2-4-10-23(19)27(21)28(26(20)22)24-11-5-6-12-25(24)29-27/h1-12,21H,13-17H2/t21-,27+/m0/s1

Download   format file 
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)=161.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.487 g/mol  logS: -6.86965  SlogP: 6.37344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285444  Sterimol/B1: 3.12946  Sterimol/B2: 5.0209  Sterimol/B3: 6.24818
  Sterimol/B4: 6.26577  Sterimol/L: 13.5129 
 
 Surface and Volume Properties
  Accessible surface: 592.267  Positive charged surface: 372.451  Negative charged surface: 219.816  Volume: 373.375
  Hydrophobic surface: 586.239  Hydrophilic surface: 6.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.