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


COMGENEX-ZINC04782206

 MMsINC code: MMs01160654
Type: Neutral
Formula: C23H35N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)CC(C)C)ccc1N1CCC(CC1)C
InChI:   InChI=1/C23H35N3O3/c1-16(2)13-22(27)25-18-6-7-21(26-10-8-17(3)9-11-26)20(14-18)23(28)24-15-19-5-4-12-29-19/h6-7,14,16-17,19H,4-5,8-13,15H2,1-3H3,(H,24,28)(H,25,27)/t19-/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)=141.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.551 g/mol  logS: -4.86447  SlogP: 3.8163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545295  Sterimol/B1: 2.1412  Sterimol/B2: 3.40205  Sterimol/B3: 4.0426
  Sterimol/B4: 13.52  Sterimol/L: 17.2383 
 
 Surface and Volume Properties
  Accessible surface: 741.718  Positive charged surface: 578.173  Negative charged surface: 163.545  Volume: 414
  Hydrophobic surface: 598.875  Hydrophilic surface: 142.843
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.