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


CHEMDIV-ZINC02465437

 MMsINC code: MMs00878049
Type: Neutral
Formula: C21H28N4O2
SMILES:   O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NCCCN(CC)CC)C
InChI:   InChI=1/C21H28N4O2/c1-5-25(6-2)13-9-12-22-20(26)16-14-23(3)21(27)19-18(16)15-10-7-8-11-17(15)24(19)4/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3,(H,22,26)

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)=78.3594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -3.09306  SlogP: 2.8121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243032  Sterimol/B1: 2.31769  Sterimol/B2: 4.3086  Sterimol/B3: 4.91559
  Sterimol/B4: 8.02783  Sterimol/L: 18.2075 
 
 Surface and Volume Properties
  Accessible surface: 673.729  Positive charged surface: 492.117  Negative charged surface: 176.383  Volume: 375.125
  Hydrophobic surface: 565.306  Hydrophilic surface: 108.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00878050
CHEMDIV-ZINC02465437