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


PEAKDALE-ZINC01737084

 MMsINC code: MMs02614230
Type: Neutral
Formula: C25H24N4O
SMILES:   OCCCNc1nc(nc(c1)-c1cc(cnc1)-c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C25H24N4O/c1-18-8-10-19(11-9-18)21-14-22(17-26-16-21)23-15-24(27-12-5-13-30)29-25(28-23)20-6-3-2-4-7-20/h2-4,6-11,14-17,30H,5,12-13H2,1H3,(H,27,28,29)

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)=88.3589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.494 g/mol  logS: -7.11769  SlogP: 4.97532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00532985  Sterimol/B1: 2.37814  Sterimol/B2: 2.51234  Sterimol/B3: 4.85561
  Sterimol/B4: 9.30049  Sterimol/L: 20.2873 
 
 Surface and Volume Properties
  Accessible surface: 721.487  Positive charged surface: 442.648  Negative charged surface: 257.316  Volume: 401.625
  Hydrophobic surface: 595.313  Hydrophilic surface: 126.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.