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


PUBCHEM-ZINC04695095

 MMsINC code: MMs03158382
Type: Neutral
Formula: C21H27N
SMILES:   N1(CCC(CC1)Cc1ccccc1)CC(C)c1ccccc1
InChI:   InChI=1/C21H27N/c1-18(21-10-6-3-7-11-21)17-22-14-12-20(13-15-22)16-19-8-4-2-5-9-19/h2-11,18,20H,12-17H2,1H3/t18-/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)=65.2871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.454 g/mol  logS: -4.2911  SlogP: 4.74477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721253  Sterimol/B1: 2.15286  Sterimol/B2: 4.29545  Sterimol/B3: 4.95748
  Sterimol/B4: 5.59697  Sterimol/L: 17.3574 
 
 Surface and Volume Properties
  Accessible surface: 588.579  Positive charged surface: 392.347  Negative charged surface: 196.231  Volume: 328.125
  Hydrophobic surface: 569.232  Hydrophilic surface: 19.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03158383
PUBCHEM-ZINC04695095