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


COMGENEX-ZINC06734507

 MMsINC code: MMs01197189
Type: Neutral
Formula: C25H32N2O3
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)NCCCCCC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H32N2O3/c1-4-5-6-9-14-26-25(28)16-20(18-12-13-23(29-2)24(15-18)30-3)21-17-27-22-11-8-7-10-19(21)22/h7-8,10-13,15,17,20,27H,4-6,9,14,16H2,1-3H3,(H,26,28)/t20-/m0/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)=93.7412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -5.58216  SlogP: 5.4036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102229  Sterimol/B1: 3.90269  Sterimol/B2: 4.53288  Sterimol/B3: 5.68468
  Sterimol/B4: 9.45589  Sterimol/L: 21.0636 
 
 Surface and Volume Properties
  Accessible surface: 766.884  Positive charged surface: 580.569  Negative charged surface: 183.97  Volume: 422.375
  Hydrophobic surface: 655.892  Hydrophilic surface: 110.992
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.