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


NCID-ZINC02022240

 MMsINC code: MMs02377642
Type: Tautomer
Formula: C21H27N
SMILES:   N(C(C\C(=C(/CC)\c1ccccc1)\c1ccccc1)C)(C)C
InChI:   InChI=1/C21H27N/c1-5-20(18-12-8-6-9-13-18)21(16-17(2)22(3)4)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/b21-20+/t17-/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)=100.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.454 g/mol  logS: -4.90784  SlogP: 5.3476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243153  Sterimol/B1: 2.42224  Sterimol/B2: 3.84569  Sterimol/B3: 3.88162
  Sterimol/B4: 9.23632  Sterimol/L: 13.8762 
 
 Surface and Volume Properties
  Accessible surface: 549.954  Positive charged surface: 392.181  Negative charged surface: 157.773  Volume: 334.125
  Hydrophobic surface: 511.22  Hydrophilic surface: 38.734
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02377641
NCID-ZINC02022240