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


CHEMDIV-ZINC06785807

 MMsINC code: MMs01023478
Type: Neutral
Formula: C21H28N4O
SMILES:   O=C(Nc1ccc(cc1)CC)NCCN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C21H28N4O/c1-2-18-8-10-19(11-9-18)23-21(26)22-12-13-24-14-16-25(17-15-24)20-6-4-3-5-7-20/h3-11H,2,12-17H2,1H3,(H2,22,23,26)

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)=133.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.482 g/mol  logS: -4.18581  SlogP: 3.19267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03018  Sterimol/B1: 2.57591  Sterimol/B2: 3.25355  Sterimol/B3: 4.50306
  Sterimol/B4: 4.92379  Sterimol/L: 22.9565 
 
 Surface and Volume Properties
  Accessible surface: 679.062  Positive charged surface: 478.471  Negative charged surface: 200.591  Volume: 364.875
  Hydrophobic surface: 573.298  Hydrophilic surface: 105.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01023479
CHEMDIV-ZINC06785807