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


ASINEX-ZINC04385998

 MMsINC code: MMs00330681
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C1N(CC(C1)c1nc2c(n1Cc1c(C)c(cc(C)c1C)C)cccc2)CC=C
InChI:   InChI=1/C25H29N3O/c1-6-11-27-14-20(13-24(27)29)25-26-22-9-7-8-10-23(22)28(25)15-21-18(4)16(2)12-17(3)19(21)5/h6-10,12,20H,1,11,13-15H2,2-5H3/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)=188.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -5.69715  SlogP: 5.08658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124858  Sterimol/B1: 2.51717  Sterimol/B2: 3.26697  Sterimol/B3: 4.42675
  Sterimol/B4: 10.1739  Sterimol/L: 14.3227 
 
 Surface and Volume Properties
  Accessible surface: 636.571  Positive charged surface: 394.097  Negative charged surface: 242.474  Volume: 397.875
  Hydrophobic surface: 524.489  Hydrophilic surface: 112.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.