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


PUBCHEM-ZINC03739580

 MMsINC code: MMs03065863
Type: Neutral
Formula: C21H27N3
SMILES:   [nH]1c2c(cc(cc2)C)c(CCCCN)c1-c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H27N3/c1-15-7-12-20-19(14-15)18(6-4-5-13-22)21(23-20)16-8-10-17(11-9-16)24(2)3/h7-12,14,23H,4-6,13,22H2,1-3H3

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)=71.1238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.468 g/mol  logS: -4.60122  SlogP: 4.49069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781701  Sterimol/B1: 3.28649  Sterimol/B2: 3.77287  Sterimol/B3: 4.89442
  Sterimol/B4: 8.27162  Sterimol/L: 17.1009 
 
 Surface and Volume Properties
  Accessible surface: 639.518  Positive charged surface: 474.926  Negative charged surface: 160.094  Volume: 349.875
  Hydrophobic surface: 548.633  Hydrophilic surface: 90.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03065864
PUBCHEM-ZINC03739580