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


COMGENEX-ZINC06774922

 MMsINC code: MMs01207030
Type: Neutral
Formula: C26H30N2O
SMILES:   O=C(NC(C)c1ccccc1)c1n(c2c(CCCC2)c1C)Cc1cc(ccc1)C
InChI:   InChI=1/C26H30N2O/c1-18-10-9-11-21(16-18)17-28-24-15-8-7-14-23(24)19(2)25(28)26(29)27-20(3)22-12-5-4-6-13-22/h4-6,9-13,16,20H,7-8,14-15,17H2,1-3H3,(H,27,29)/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)=108.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.539 g/mol  logS: -5.60737  SlogP: 5.88488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201167  Sterimol/B1: 2.28272  Sterimol/B2: 3.94002  Sterimol/B3: 7.09161
  Sterimol/B4: 7.89865  Sterimol/L: 15.8126 
 
 Surface and Volume Properties
  Accessible surface: 646.146  Positive charged surface: 424.248  Negative charged surface: 221.898  Volume: 405.375
  Hydrophobic surface: 591.128  Hydrophilic surface: 55.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.