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


COMGENEX-ZINC04366884

 MMsINC code: MMs01132668
Type: Neutral
Formula: C26H35N3O2
SMILES:   O=C(NC(CC)C)c1cc(NC(=O)c2ccc(cc2)CCCC)ccc1N1CCCC1
InChI:   InChI=1/C26H35N3O2/c1-4-6-9-20-10-12-21(13-11-20)25(30)28-22-14-15-24(29-16-7-8-17-29)23(18-22)26(31)27-19(3)5-2/h10-15,18-19H,4-9,16-17H2,1-3H3,(H,27,31)(H,28,30)/t19-/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)=150.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.585 g/mol  logS: -6.85656  SlogP: 5.40997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506963  Sterimol/B1: 2.3936  Sterimol/B2: 5.31202  Sterimol/B3: 5.9213
  Sterimol/B4: 6.56569  Sterimol/L: 21.3215 
 
 Surface and Volume Properties
  Accessible surface: 785.266  Positive charged surface: 557.971  Negative charged surface: 227.295  Volume: 440.375
  Hydrophobic surface: 653.275  Hydrophilic surface: 131.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.