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


PUBCHEM-ZINC04590105

 MMsINC code: MMs03138476
Type: Neutral
Formula: C23H32N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)C1CC1)CN(CC(C)C)C(=O)NCc1ccccc1
InChI:   InChI=1/C23H32N4O2/c1-18(2)15-26(23(29)24-14-19-8-5-4-6-9-19)17-22(28)27(20-11-12-20)16-21-10-7-13-25(21)3/h4-10,13,18,20H,11-12,14-17H2,1-3H3,(H,24,29)

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)=58.2951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -2.874  SlogP: 4.2759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874564  Sterimol/B1: 2.51795  Sterimol/B2: 2.58929  Sterimol/B3: 5.33298
  Sterimol/B4: 9.60847  Sterimol/L: 17.1746 
 
 Surface and Volume Properties
  Accessible surface: 700.806  Positive charged surface: 462.426  Negative charged surface: 238.38  Volume: 415.625
  Hydrophobic surface: 552.792  Hydrophilic surface: 148.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.