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


CHEMDIV-ZINC04118921

 MMsINC code: MMs00927900
Type: Neutral
Formula: C22H33N3O3
SMILES:   O(C)c1ccc(cc1)CN1CC(CC1=O)C(=O)NCCCN1CCCCCC1
InChI:   InChI=1/C22H33N3O3/c1-28-20-9-7-18(8-10-20)16-25-17-19(15-21(25)26)22(27)23-11-6-14-24-12-4-2-3-5-13-24/h7-10,19H,2-6,11-17H2,1H3,(H,23,27)/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)=55.9379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.524 g/mol  logS: -2.49079  SlogP: 2.6924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449238  Sterimol/B1: 2.23813  Sterimol/B2: 3.53518  Sterimol/B3: 4.62133
  Sterimol/B4: 8.12154  Sterimol/L: 21.2358 
 
 Surface and Volume Properties
  Accessible surface: 716.026  Positive charged surface: 561.138  Negative charged surface: 154.888  Volume: 396.75
  Hydrophobic surface: 620.425  Hydrophilic surface: 95.601
 
 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


MMs00927901
CHEMDIV-ZINC04118921