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


PUBCHEM-ZINC01850015

 MMsINC code: MMs02825410
Type: Neutral
Formula: C21H28N2O
SMILES:   O=C(N(CC(N(CCc1ccccc1)C)C)c1ccccc1)CC
InChI:   InChI=1/C21H28N2O/c1-4-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3/t18-/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)=137.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -3.74458  SlogP: 3.99257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143313  Sterimol/B1: 2.3764  Sterimol/B2: 2.56983  Sterimol/B3: 6.07644
  Sterimol/B4: 7.84381  Sterimol/L: 16.4662 
 
 Surface and Volume Properties
  Accessible surface: 604.422  Positive charged surface: 385.356  Negative charged surface: 219.066  Volume: 352.375
  Hydrophobic surface: 551.229  Hydrophilic surface: 53.193
 
 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


MMs02825411
PUBCHEM-ZINC01850015