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


IBS-ZINC06755165

 MMsINC code: MMs01967672
Type: Neutral
Formula: C27H25N3O2
SMILES:   O=C1N(c2c(cccc2)C1CC1=Nc2c(cccc2)C(=O)N1Cc1ccccc1)CCC
InChI:   InChI=1/C27H25N3O2/c1-2-16-29-24-15-9-7-12-20(24)22(27(29)32)17-25-28-23-14-8-6-13-21(23)26(31)30(25)18-19-10-4-3-5-11-19/h3-15,22H,2,16-18H2,1H3/t22-/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)=86.1858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -6.21313  SlogP: 5.5695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150495  Sterimol/B1: 2.56883  Sterimol/B2: 4.92363  Sterimol/B3: 6.19292
  Sterimol/B4: 8.06301  Sterimol/L: 15.7538 
 
 Surface and Volume Properties
  Accessible surface: 693.515  Positive charged surface: 421.536  Negative charged surface: 271.979  Volume: 417
  Hydrophobic surface: 613.157  Hydrophilic surface: 80.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.