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


COMGENEX-ZINC00735629

 MMsINC code: MMs01125754
Type: Neutral
Formula: C25H31N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)CCC)ccc1N1CCc2c(C1)cccc2
InChI:   InChI=1/C25H31N3O3/c1-2-6-24(29)27-20-10-11-23(28-13-12-18-7-3-4-8-19(18)17-28)22(15-20)25(30)26-16-21-9-5-14-31-21/h3-4,7-8,10-11,15,21H,2,5-6,9,12-14,16-17H2,1H3,(H,26,30)(H,27,29)/t21-/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)=156.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -5.03165  SlogP: 4.16307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772595  Sterimol/B1: 2.9028  Sterimol/B2: 3.66816  Sterimol/B3: 4.67344
  Sterimol/B4: 11.176  Sterimol/L: 19.2749 
 
 Surface and Volume Properties
  Accessible surface: 756.086  Positive charged surface: 552.726  Negative charged surface: 203.36  Volume: 423.75
  Hydrophobic surface: 653.205  Hydrophilic surface: 102.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.