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


CHEMDIV-ZINC04886022

 MMsINC code: MMs00961386
Type: Neutral
Formula: C23H29N3OS
SMILES:   s1c2nc3cc(ccc3cc2cc1C(=O)NCCCN1CC(CC(C1)C)C)C
InChI:   InChI=1/C23H29N3OS/c1-15-5-6-18-11-19-12-21(28-23(19)25-20(18)10-15)22(27)24-7-4-8-26-13-16(2)9-17(3)14-26/h5-6,10-12,16-17H,4,7-9,13-14H2,1-3H3,(H,24,27)/t16-,17-/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)=66.4505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.571 g/mol  logS: -6.26867  SlogP: 4.85572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253717  Sterimol/B1: 2.57875  Sterimol/B2: 3.91128  Sterimol/B3: 4.43633
  Sterimol/B4: 7.35608  Sterimol/L: 22.0894 
 
 Surface and Volume Properties
  Accessible surface: 713.131  Positive charged surface: 461.373  Negative charged surface: 241.404  Volume: 397.75
  Hydrophobic surface: 596.36  Hydrophilic surface: 116.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00961387
CHEMDIV-ZINC04886022