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


PUBCHEM-ZINC05421881

 MMsINC code: MMs03264517
Type: Neutral
Formula: C25H32N2O
SMILES:   OC1(C2CCCC1CCC2N1CCN(CC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H32N2O/c28-25(20-8-3-1-4-9-20)21-10-7-13-23(25)24(15-14-21)27-18-16-26(17-19-27)22-11-5-2-6-12-22/h1-6,8-9,11-12,21,23-24,28H,7,10,13-19H2/t21-,23+,24+,25-/m0/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)=193.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.544 g/mol  logS: -4.69702  SlogP: 4.5866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120621  Sterimol/B1: 2.44319  Sterimol/B2: 3.24691  Sterimol/B3: 4.792
  Sterimol/B4: 8.73949  Sterimol/L: 17.111 
 
 Surface and Volume Properties
  Accessible surface: 618.961  Positive charged surface: 429.162  Negative charged surface: 189.8  Volume: 389.125
  Hydrophobic surface: 577.369  Hydrophilic surface: 41.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03264518
PUBCHEM-ZINC05421881