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


PUBCHEM-ZINC06206897

 MMsINC code: MMs03614628
Type: Neutral
Formula: C25H29N3O3
SMILES:   O(CCCNC(=O)c1cc(NC(=O)c2cc3c(cc2)cccc3)ccc1N(C)C)CC
InChI:   InChI=1/C25H29N3O3/c1-4-31-15-7-14-26-25(30)22-17-21(12-13-23(22)28(2)3)27-24(29)20-11-10-18-8-5-6-9-19(18)16-20/h5-6,8-13,16-17H,4,7,14-15H2,1-3H3,(H,26,30)(H,27,29)

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)=160.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -5.97791  SlogP: 4.3145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261726  Sterimol/B1: 1.969  Sterimol/B2: 3.45405  Sterimol/B3: 3.66882
  Sterimol/B4: 12.8579  Sterimol/L: 21.1472 
 
 Surface and Volume Properties
  Accessible surface: 773.309  Positive charged surface: 542.212  Negative charged surface: 221.012  Volume: 423.875
  Hydrophobic surface: 675.696  Hydrophilic surface: 97.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.