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


CHEMDIV-ZINC06795109

 MMsINC code: MMs01025008
Type: Neutral
Formula: C21H29N5O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)NCCN(CC)CC)C(=C1)C
InChI:   InChI=1/C21H29N5O2/c1-5-17(21(28)22-12-13-24(6-2)7-3)26-18-11-9-8-10-16(18)20-23-19(27)14-15(4)25(20)26/h8-11,14,17H,5-7,12-13H2,1-4H3,(H,22,28)/t17-/m0/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)=145.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.496 g/mol  logS: -3.83976  SlogP: 2.1508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985456  Sterimol/B1: 2.56073  Sterimol/B2: 4.45716  Sterimol/B3: 6.88772
  Sterimol/B4: 7.40621  Sterimol/L: 17.0526 
 
 Surface and Volume Properties
  Accessible surface: 665.795  Positive charged surface: 434.56  Negative charged surface: 231.234  Volume: 383.25
  Hydrophobic surface: 499.173  Hydrophilic surface: 166.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01025009
CHEMDIV-ZINC06795109