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


PUBCHEM-ZINC05931125

 MMsINC code: MMs03449666
Type: Neutral
Formula: C24H35N3O
SMILES:   OC(CN1C2CCCc3c2n(CC1)c1c3cc(cc1)C)CNC1CCCCC1
InChI:   InChI=1/C24H35N3O/c1-17-10-11-22-21(14-17)20-8-5-9-23-24(20)27(22)13-12-26(23)16-19(28)15-25-18-6-3-2-4-7-18/h10-11,14,18-19,23,25,28H,2-9,12-13,15-16H2,1H3/t19-,23-/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)=78.7917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.564 g/mol  logS: -3.83887  SlogP: 4.28779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274461  Sterimol/B1: 2.72368  Sterimol/B2: 3.96345  Sterimol/B3: 4.05777
  Sterimol/B4: 6.39162  Sterimol/L: 21.5752 
 
 Surface and Volume Properties
  Accessible surface: 694.18  Positive charged surface: 529.08  Negative charged surface: 159.471  Volume: 400.875
  Hydrophobic surface: 642.945  Hydrophilic surface: 51.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03449667
PUBCHEM-ZINC05931125