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


PUBCHEM-ZINC03729239

 MMsINC code: MMs03060256
Type: Neutral
Formula: C20H26N2O
SMILES:   O(CC)c1cc(ccc1)C(N1CCNCC1)c1ccc(cc1)C
InChI:   InChI=1/C20H26N2O/c1-3-23-19-6-4-5-18(15-19)20(22-13-11-21-12-14-22)17-9-7-16(2)8-10-17/h4-10,15,20-21H,3,11-14H2,1-2H3/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)=99.0877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.441 g/mol  logS: -3.79152  SlogP: 3.48382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132557  Sterimol/B1: 2.94563  Sterimol/B2: 5.51814  Sterimol/B3: 5.81584
  Sterimol/B4: 7.18706  Sterimol/L: 15.0262 
 
 Surface and Volume Properties
  Accessible surface: 595.941  Positive charged surface: 442.696  Negative charged surface: 153.246  Volume: 330.75
  Hydrophobic surface: 532.259  Hydrophilic surface: 63.682
 
 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


MMs03060257
PUBCHEM-ZINC03729239