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


COMGENEX-ZINC06835196

 MMsINC code: MMs01214064
Type: Neutral
Formula: C24H33N3O4
SMILES:   O1CC(N(C(=O)c2ccccc2)C12CCN(CC2)C(=O)C1CCC1)C(=O)NCC(C)C
InChI:   InChI=1/C24H33N3O4/c1-17(2)15-25-21(28)20-16-31-24(27(20)23(30)19-7-4-3-5-8-19)11-13-26(14-12-24)22(29)18-9-6-10-18/h3-5,7-8,17-18,20H,6,9-16H2,1-2H3,(H,25,28)/t20-/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)=203.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.545 g/mol  logS: -4.11882  SlogP: 2.4186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889426  Sterimol/B1: 2.7935  Sterimol/B2: 5.23782  Sterimol/B3: 5.3279
  Sterimol/B4: 5.84221  Sterimol/L: 18.3428 
 
 Surface and Volume Properties
  Accessible surface: 671.498  Positive charged surface: 361.613  Negative charged surface: 157.206  Volume: 415.875
  Hydrophobic surface: 575.201  Hydrophilic surface: 96.297
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.