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


ASINEX-ZINC04988737

 MMsINC code: MMs00424552
Type: Neutral
Formula: C23H26N4O3
SMILES:   O=C1CC(Cc2nc(ncc12)N1CCN(CC1)C(OCC)=O)\C=C\c1ccccc1
InChI:   InChI=1/C23H26N4O3/c1-2-30-23(29)27-12-10-26(11-13-27)22-24-16-19-20(25-22)14-18(15-21(19)28)9-8-17-6-4-3-5-7-17/h3-9,16,18H,2,10-15H2,1H3/b9-8+/t18-/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)=95.4215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -4.61706  SlogP: 3.21357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369256  Sterimol/B1: 1.97842  Sterimol/B2: 2.98184  Sterimol/B3: 4.55791
  Sterimol/B4: 9.27255  Sterimol/L: 21.3069 
 
 Surface and Volume Properties
  Accessible surface: 721.576  Positive charged surface: 518.883  Negative charged surface: 202.693  Volume: 396.375
  Hydrophobic surface: 589.389  Hydrophilic surface: 132.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.