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


PUBCHEM-ZINC06025988

 MMsINC code: MMs03500914
Type: Neutral
Formula: C19H25N3
SMILES:   n1cc(ccc1)C(N1CCNCC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C19H25N3/c1-15(2)16-5-7-17(8-6-16)19(18-4-3-9-21-14-18)22-12-10-20-11-13-22/h3-9,14-15,19-20H,10-13H2,1-2H3/t19-/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)=94.3443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.43 g/mol  logS: -3.18623  SlogP: 3.2951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133802  Sterimol/B1: 2.75811  Sterimol/B2: 5.02431  Sterimol/B3: 5.39554
  Sterimol/B4: 6.53106  Sterimol/L: 14.0652 
 
 Surface and Volume Properties
  Accessible surface: 561.527  Positive charged surface: 427.584  Negative charged surface: 133.943  Volume: 317.375
  Hydrophobic surface: 472.353  Hydrophilic surface: 89.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03500915
PUBCHEM-ZINC06025988