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


COMGENEX-ZINC04913258

 MMsINC code: MMs01167635
Type: Neutral
Formula: C23H25N3O2
SMILES:   o1nc(nc1C1N(CCC1)C(=O)c1ccc(cc1)CCCC)-c1ccccc1
InChI:   InChI=1/C23H25N3O2/c1-2-3-8-17-12-14-19(15-13-17)23(27)26-16-7-11-20(26)22-24-21(25-28-22)18-9-5-4-6-10-18/h4-6,9-10,12-15,20H,2-3,7-8,11,16H2,1H3/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)=143.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -7.56373  SlogP: 5.15197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358131  Sterimol/B1: 2.55501  Sterimol/B2: 3.4643  Sterimol/B3: 4.6115
  Sterimol/B4: 7.58286  Sterimol/L: 21.466 
 
 Surface and Volume Properties
  Accessible surface: 682.05  Positive charged surface: 433.259  Negative charged surface: 248.791  Volume: 374.25
  Hydrophobic surface: 594.626  Hydrophilic surface: 87.424
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.