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


PUBCHEM-ZINC06870514

 MMsINC code: MMs03884251
Type: Neutral
Formula: C24H27N5O
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3NCCN(C)C)-c2ccccc2)cc1
InChI:   InChI=1/C24H27N5O/c1-4-30-20-12-10-19(11-13-20)29-16-21(18-8-6-5-7-9-18)22-23(25-14-15-28(2)3)26-17-27-24(22)29/h5-13,16-17H,4,14-15H2,1-3H3,(H,25,26,27)

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)=114.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.514 g/mol  logS: -6.34215  SlogP: 4.4597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304565  Sterimol/B1: 3.25963  Sterimol/B2: 3.57571  Sterimol/B3: 4.45657
  Sterimol/B4: 7.19799  Sterimol/L: 21.2953 
 
 Surface and Volume Properties
  Accessible surface: 721.193  Positive charged surface: 529.172  Negative charged surface: 187.367  Volume: 405.5
  Hydrophobic surface: 619.019  Hydrophilic surface: 102.174
 
 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


MMs03884252
PUBCHEM-ZINC06870514