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


PUBCHEM-ZINC03726919

 MMsINC code: MMs03058872
Type: Neutral
Formula: C20H27N3
SMILES:   N1CCN(CC1)C(c1ccc(cc1)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H27N3/c1-16-4-6-17(7-5-16)20(23-14-12-21-13-15-23)18-8-10-19(11-9-18)22(2)3/h4-11,20-21H,12-15H2,1-3H3/t20-/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)=122.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.457 g/mol  logS: -3.34134  SlogP: 3.15112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159223  Sterimol/B1: 2.32375  Sterimol/B2: 3.0589  Sterimol/B3: 4.78886
  Sterimol/B4: 10.4253  Sterimol/L: 13.9391 
 
 Surface and Volume Properties
  Accessible surface: 590.554  Positive charged surface: 462.892  Negative charged surface: 127.662  Volume: 334.25
  Hydrophobic surface: 561.676  Hydrophilic surface: 28.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03058873
PUBCHEM-ZINC03726919