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


IBS-ZINC01295495

 MMsINC code: MMs01766237
Type: Neutral
Formula: C27H28N2O3
SMILES:   O(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1ccccc1C(=O)N1CCCCC1
InChI:   InChI=1/C27H28N2O3/c30-20(18-29-24-13-5-2-10-21(24)22-11-3-6-14-25(22)29)19-32-26-15-7-4-12-23(26)27(31)28-16-8-1-9-17-28/h2-7,10-15,20,30H,1,8-9,16-19H2/t20-/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)=114.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.532 g/mol  logS: -5.85194  SlogP: 5.1269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133518  Sterimol/B1: 2.30337  Sterimol/B2: 4.71184  Sterimol/B3: 6.57933
  Sterimol/B4: 7.44816  Sterimol/L: 16.4106 
 
 Surface and Volume Properties
  Accessible surface: 727.977  Positive charged surface: 455.486  Negative charged surface: 260.849  Volume: 427.75
  Hydrophobic surface: 670.578  Hydrophilic surface: 57.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.