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


PUBCHEM-ZINC00978658

 MMsINC code: MMs02748004
Type: Tautomer
Formula: C21H22N2
SMILES:   [nH]1c/2c(CCC\C\2=N/C(C)c2ccccc2)c2cc(ccc12)C
InChI:   InChI=1/C21H22N2/c1-14-11-12-19-18(13-14)17-9-6-10-20(21(17)23-19)22-15(2)16-7-4-3-5-8-16/h3-5,7-8,11-13,15,23H,6,9-10H2,1-2H3/b22-20-/t15-/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)=86.6124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.421 g/mol  logS: -5.06397  SlogP: 5.45839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108882  Sterimol/B1: 3.47416  Sterimol/B2: 3.6549  Sterimol/B3: 4.44464
  Sterimol/B4: 7.82037  Sterimol/L: 14.7369 
 
 Surface and Volume Properties
  Accessible surface: 565.041  Positive charged surface: 355.742  Negative charged surface: 204.365  Volume: 319.5
  Hydrophobic surface: 534.557  Hydrophilic surface: 30.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02748003
PUBCHEM-ZINC00978658