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


COMGENEX-ZINC04527030

 MMsINC code: MMs01145135
Type: Neutral
Formula: C23H26N4O2
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)Nc1ccc(cc1)CC)-c1ccc(cc1)C
InChI:   InChI=1/C23H26N4O2/c1-3-17-9-13-19(14-10-17)24-23(28)27-15-5-4-6-20(27)22-25-21(26-29-22)18-11-7-16(2)8-12-18/h7-14,20H,3-6,15H2,1-2H3,(H,24,28)/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)=109.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -7.10616  SlogP: 5.46199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715974  Sterimol/B1: 2.554  Sterimol/B2: 2.73902  Sterimol/B3: 4.3542
  Sterimol/B4: 12.6181  Sterimol/L: 16.8342 
 
 Surface and Volume Properties
  Accessible surface: 690.257  Positive charged surface: 450.992  Negative charged surface: 239.265  Volume: 386.5
  Hydrophobic surface: 612.701  Hydrophilic surface: 77.556
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.