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


CHEMDIV-ZINC06797536

 MMsINC code: MMs01026031
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)NCC(C)c1ccccc1
InChI:   InChI=1/C23H24N4O2/c1-17(18-8-3-2-4-9-18)16-25-21(28)12-7-15-27-22-19(10-5-13-24-22)26-14-6-11-20(26)23(27)29/h2-6,8-11,13-14,17H,7,12,15-16H2,1H3,(H,25,28)/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)=51.9585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -3.25791  SlogP: 3.5326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588864  Sterimol/B1: 2.1753  Sterimol/B2: 3.96283  Sterimol/B3: 5.81374
  Sterimol/B4: 6.829  Sterimol/L: 20.1253 
 
 Surface and Volume Properties
  Accessible surface: 695.227  Positive charged surface: 426.437  Negative charged surface: 268.789  Volume: 382
  Hydrophobic surface: 562.738  Hydrophilic surface: 132.489
 
 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: no related molecules available.