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


CHEMDIV-ZINC00217232

 MMsINC code: MMs00842156
Type: Neutral
Formula: C21H30N2O2
SMILES:   O=C1N(CC(=O)N(CCC)C1c1ccc(cc1)C)C1CCC(CC1)C
InChI:   InChI=1/C21H30N2O2/c1-4-13-22-19(24)14-23(18-11-7-16(3)8-12-18)21(25)20(22)17-9-5-15(2)6-10-17/h5-6,9-10,16,18,20H,4,7-8,11-14H2,1-3H3/t16-,18+,20-/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)=181.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.483 g/mol  logS: -4.6297  SlogP: 3.79112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218757  Sterimol/B1: 2.4898  Sterimol/B2: 3.24592  Sterimol/B3: 5.77163
  Sterimol/B4: 8.92321  Sterimol/L: 12.9429 
 
 Surface and Volume Properties
  Accessible surface: 588.155  Positive charged surface: 411.901  Negative charged surface: 176.255  Volume: 353.25
  Hydrophobic surface: 481.919  Hydrophilic surface: 106.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.