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


VITASM-ZINC04816513

 MMsINC code: MMs03966570
Type: Neutral
Formula: C23H26N4O
SMILES:   O=C(N1c2n(ncn2)C(CC1c1ccccc1)c1ccc(cc1)C)CC(C)C
InChI:   InChI=1/C23H26N4O/c1-16(2)13-22(28)26-20(18-7-5-4-6-8-18)14-21(27-23(26)24-15-25-27)19-11-9-17(3)10-12-19/h4-12,15-16,20-21H,13-14H2,1-3H3/t20-,21+/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)=110.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.488 g/mol  logS: -6.17513  SlogP: 4.89102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136709  Sterimol/B1: 2.42872  Sterimol/B2: 5.35441  Sterimol/B3: 5.39785
  Sterimol/B4: 6.84202  Sterimol/L: 16.4224 
 
 Surface and Volume Properties
  Accessible surface: 642.858  Positive charged surface: 436.581  Negative charged surface: 206.278  Volume: 376.75
  Hydrophobic surface: 534.069  Hydrophilic surface: 108.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.