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


COMGENEX-ZINC00741860

 MMsINC code: MMs01126685
Type: Neutral
Formula: C27H30N2O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CNC(Cc1ccccc1)C(=O)N1CCCC1
InChI:   InChI=1/C27H30N2O2/c30-27(29-17-7-8-18-29)26(19-22-9-3-1-4-10-22)28-20-23-13-15-25(16-14-23)31-21-24-11-5-2-6-12-24/h1-6,9-16,26,28H,7-8,17-21H2/t26-/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)=119.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.549 g/mol  logS: -5.39199  SlogP: 5.12167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375481  Sterimol/B1: 2.44522  Sterimol/B2: 3.30439  Sterimol/B3: 4.0852
  Sterimol/B4: 9.89602  Sterimol/L: 21.6193 
 
 Surface and Volume Properties
  Accessible surface: 753.785  Positive charged surface: 474.808  Negative charged surface: 278.978  Volume: 429
  Hydrophobic surface: 711.899  Hydrophilic surface: 41.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01126686
COMGENEX-ZINC00741860