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


IBS-ZINC02202118

 MMsINC code: MMs01800990
Type: Tautomer
Formula: C24H32N2
SMILES:   n1c2c(n(CC(CC)C)c1C(C)c1ccc(cc1)CC(C)C)cccc2
InChI:   InChI=1/C24H32N2/c1-6-18(4)16-26-23-10-8-7-9-22(23)25-24(26)19(5)21-13-11-20(12-14-21)15-17(2)3/h7-14,17-19H,6,15-16H2,1-5H3/t18-,19+/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)=86.2995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.534 g/mol  logS: -6.80066  SlogP: 6.69907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236562  Sterimol/B1: 2.45424  Sterimol/B2: 2.64331  Sterimol/B3: 7.25831
  Sterimol/B4: 10.3519  Sterimol/L: 14.9206 
 
 Surface and Volume Properties
  Accessible surface: 648.572  Positive charged surface: 437.08  Negative charged surface: 211.492  Volume: 386.375
  Hydrophobic surface: 552.849  Hydrophilic surface: 95.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01800989
IBS-ZINC02202118