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


COMGENEX-ZINC06869960

 MMsINC code: MMs01218172
Type: Tautomer
Formula: C25H32N2O3
SMILES:   O(C)c1cc2c(cc1OC)CCN(Cc1ccccc1)C2CNC(=O)C1CCCC1
InChI:   InChI=1/C25H32N2O3/c1-29-23-14-20-12-13-27(17-18-8-4-3-5-9-18)22(21(20)15-24(23)30-2)16-26-25(28)19-10-6-7-11-19/h3-5,8-9,14-15,19,22H,6-7,10-13,16-17H2,1-2H3,(H,26,28)/t22-/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)=122.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -4.82073  SlogP: 4.47147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25649  Sterimol/B1: 2.20474  Sterimol/B2: 2.45519  Sterimol/B3: 6.94376
  Sterimol/B4: 10.974  Sterimol/L: 15.3319 
 
 Surface and Volume Properties
  Accessible surface: 697.201  Positive charged surface: 521.326  Negative charged surface: 175.876  Volume: 417
  Hydrophobic surface: 648.71  Hydrophilic surface: 48.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs01218171
COMGENEX-ZINC06869960