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


COMGENEX-ZINC04780552

 MMsINC code: MMs01159637
Type: Neutral
Formula: C24H33N5O
SMILES:   O=C(NC(CCCN(CC)CC)C)c1n(nc(c1)-c1n(ccc1)C)-c1ccccc1
InChI:   InChI=1/C24H33N5O/c1-5-28(6-2)17-10-12-19(3)25-24(30)23-18-21(22-15-11-16-27(22)4)26-29(23)20-13-8-7-9-14-20/h7-9,11,13-16,18-19H,5-6,10,12,17H2,1-4H3,(H,25,30)/t19-/m1/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)=76.6291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.562 g/mol  logS: -3.82211  SlogP: 4.4773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179642  Sterimol/B1: 4.74236  Sterimol/B2: 5.81459  Sterimol/B3: 6.02743
  Sterimol/B4: 7.80922  Sterimol/L: 15.6224 
 
 Surface and Volume Properties
  Accessible surface: 763.753  Positive charged surface: 503.698  Negative charged surface: 260.055  Volume: 429.5
  Hydrophobic surface: 630.021  Hydrophilic surface: 133.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01159638
COMGENEX-ZINC04780552