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


PUBCHEM-ZINC04509785

 MMsINC code: MMs03126917
Type: Neutral
Formula: C22H29N3O2
SMILES:   O=C(NCCc1ccccc1)C(NC(=O)Nc1ccc(cc1)C)C(CC)C
InChI:   InChI=1/C22H29N3O2/c1-4-17(3)20(21(26)23-15-14-18-8-6-5-7-9-18)25-22(27)24-19-12-10-16(2)11-13-19/h5-13,17,20H,4,14-15H2,1-3H3,(H,23,26)(H2,24,25,27)/t17-,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)=70.1148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.493 g/mol  logS: -5.15002  SlogP: 3.89009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473457  Sterimol/B1: 1.981  Sterimol/B2: 2.47396  Sterimol/B3: 5.00906
  Sterimol/B4: 8.83536  Sterimol/L: 21.7546 
 
 Surface and Volume Properties
  Accessible surface: 698.701  Positive charged surface: 447.928  Negative charged surface: 250.774  Volume: 379.625
  Hydrophobic surface: 579.891  Hydrophilic surface: 118.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.