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


ASINEX-ZINC00798137

 MMsINC code: MMs00168776
Type: Neutral
Formula: C27H25N3O2
SMILES:   O=C1N(c2c(cc(cc2)C)C1CC1=Nc2c(cccc2)C(=O)N1c1ccccc1)CCC
InChI:   InChI=1/C27H25N3O2/c1-3-15-29-24-14-13-18(2)16-21(24)22(26(29)31)17-25-28-23-12-8-7-11-20(23)27(32)30(25)19-9-5-4-6-10-19/h4-14,16,22H,3,15,17H2,1-2H3/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)=108.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -6.74301  SlogP: 5.61592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294982  Sterimol/B1: 2.36583  Sterimol/B2: 2.84661  Sterimol/B3: 7.74736
  Sterimol/B4: 10.5889  Sterimol/L: 15.6254 
 
 Surface and Volume Properties
  Accessible surface: 712.616  Positive charged surface: 440.075  Negative charged surface: 272.541  Volume: 417.5
  Hydrophobic surface: 636.101  Hydrophilic surface: 76.515
 
 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.