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


CHEMDIV-ZINC05021894

 MMsINC code: MMs00979336
Type: Tautomer
Formula: C27H31FN2
SMILES:   Fc1ccc(cc1)CN1CCCN(Cc2cc(ccc2)C)C1c1ccc(cc1)CC
InChI:   InChI=1/C27H31FN2/c1-3-22-8-12-25(13-9-22)27-29(19-23-10-14-26(28)15-11-23)16-5-17-30(27)20-24-7-4-6-21(2)18-24/h4,6-15,18,27H,3,5,16-17,19-20H2,1-2H3/t27-/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)=73.3521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.557 g/mol  logS: -6.6794  SlogP: 6.73149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135075  Sterimol/B1: 2.48694  Sterimol/B2: 4.13167  Sterimol/B3: 4.42527
  Sterimol/B4: 11.3399  Sterimol/L: 16.3945 
 
 Surface and Volume Properties
  Accessible surface: 700.915  Positive charged surface: 452.934  Negative charged surface: 247.981  Volume: 420.625
  Hydrophobic surface: 669.013  Hydrophilic surface: 31.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00979335
CHEMDIV-ZINC05021894