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


CHEMDIV-ZINC02465458

MMsINC code: MMs00878061

Type: Neutral
Formula: C22H29N5O2
SMILES:   O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NCCCN1CCN(CC1)C)C
InChI:   InChI=1/C22H29N5O2/c1-24-11-13-27(14-12-24)10-6-9-23-21(28)17-15-25(2)22(29)20-19(17)16-7-4-5-8-18(16)26(20)3/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,23,28)

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)=105.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -2.48537  SlogP: 1.7177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153659  Sterimol/B1: 2.00304  Sterimol/B2: 2.99521  Sterimol/B3: 3.38684
  Sterimol/B4: 10.2782  Sterimol/L: 20.6088 
 
 Surface and Volume Properties
  Accessible surface: 703.691  Positive charged surface: 554.435  Negative charged surface: 142.943  Volume: 394.375
  Hydrophobic surface: 635.248  Hydrophilic surface: 68.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00878062
CHEMDIV-ZINC02465458