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


COMGENEX-ZINC06773662

 MMsINC code: MMs01205604
Type: Neutral
Formula: C24H29N3O3
SMILES:   O=C1N(c2ccccc2CC)C(=O)N(c2c1cccc2)C(CC)C(=O)NC(CC)C
InChI:   InChI=1/C24H29N3O3/c1-5-16(4)25-22(28)19(7-3)26-21-15-11-9-13-18(21)23(29)27(24(26)30)20-14-10-8-12-17(20)6-2/h8-16,19H,5-7H2,1-4H3,(H,25,28)/t16-,19+/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)=115.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -5.78321  SlogP: 4.52907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177414  Sterimol/B1: 4.21912  Sterimol/B2: 5.32565  Sterimol/B3: 6.44113
  Sterimol/B4: 6.52163  Sterimol/L: 15.8198 
 
 Surface and Volume Properties
  Accessible surface: 675.414  Positive charged surface: 419.578  Negative charged surface: 255.835  Volume: 407.625
  Hydrophobic surface: 550.787  Hydrophilic surface: 124.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.