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


PUBCHEM-ZINC00749186

 MMsINC code: MMs02737126
Type: Neutral
Formula: C24H30N4O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)Nc2ccc(cc2)C)ccc1N1CCCC1
InChI:   InChI=1/C24H30N4O3/c1-17-6-8-18(9-7-17)26-24(30)27-19-10-11-22(28-12-2-3-13-28)21(15-19)23(29)25-16-20-5-4-14-31-20/h6-11,15,20H,2-5,12-14,16H2,1H3,(H,25,29)(H2,26,27,30)/t20-/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)=159.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -5.04691  SlogP: 4.14802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564161  Sterimol/B1: 2.68702  Sterimol/B2: 5.01089  Sterimol/B3: 5.01396
  Sterimol/B4: 9.28782  Sterimol/L: 18.7642 
 
 Surface and Volume Properties
  Accessible surface: 753.223  Positive charged surface: 548.342  Negative charged surface: 204.881  Volume: 417.625
  Hydrophobic surface: 641.814  Hydrophilic surface: 111.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.