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


NCID-ZINC04983861

 MMsINC code: MMs02424018
Type: Neutral
Formula: C22H29NO2
SMILES:   OC12C3C(CC1NC(=O)C12CCCCC1)CCCC3c1ccccc1
InChI:   InChI=1/C22H29NO2/c24-20-21(12-5-2-6-13-21)22(25)18(23-20)14-16-10-7-11-17(19(16)22)15-8-3-1-4-9-15/h1,3-4,8-9,16-19,25H,2,5-7,10-14H2,(H,23,24)/t16-,17+,18-,19+,22-/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)=161.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -5.34019  SlogP: 3.7702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311907  Sterimol/B1: 2.097  Sterimol/B2: 3.64334  Sterimol/B3: 4.7445
  Sterimol/B4: 8.01323  Sterimol/L: 12.0005 
 
 Surface and Volume Properties
  Accessible surface: 502.168  Positive charged surface: 370.86  Negative charged surface: 131.308  Volume: 335.875
  Hydrophobic surface: 423.534  Hydrophilic surface: 78.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.