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


CHEMDIV-ZINC06797871

 MMsINC code: MMs01026383
Type: Neutral
Formula: C23H28N4O3
SMILES:   O1c2c(N(CC1C)C(=O)CCC(=O)N1CCN(CC1)c1ncccc1)cc(cc2)C
InChI:   InChI=1/C23H28N4O3/c1-17-6-7-20-19(15-17)27(16-18(2)30-20)23(29)9-8-22(28)26-13-11-25(12-14-26)21-5-3-4-10-24-21/h3-7,10,15,18H,8-9,11-14,16H2,1-2H3/t18-/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)=150.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.502 g/mol  logS: -3.23546  SlogP: 2.63292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377762  Sterimol/B1: 2.04933  Sterimol/B2: 3.83482  Sterimol/B3: 3.85376
  Sterimol/B4: 9.92879  Sterimol/L: 20.2799 
 
 Surface and Volume Properties
  Accessible surface: 713.109  Positive charged surface: 520.288  Negative charged surface: 192.821  Volume: 396
  Hydrophobic surface: 608.457  Hydrophilic surface: 104.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.