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


ENAMINE-ZINC03174818

 MMsINC code: MMs01295430
Type: Neutral
Formula: C24H29N4PS
SMILES:   S=P\1(N(N=C/C/1=C/1\N(c2c(cccc2)C\1(C)C)C)c1ccccc1)N1CCCCC1
InChI:   InChI=1/C24H29N4PS/c1-24(2)20-14-8-9-15-21(20)26(3)23(24)22-18-25-28(19-12-6-4-7-13-19)29(22,30)27-16-10-5-11-17-27/h4,6-9,12-15,18H,5,10-11,16-17H2,1-3H3/b23-22-/t29-/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)=150.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.564 g/mol  logS: -5.63188  SlogP: 5.927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141239  Sterimol/B1: 2.12089  Sterimol/B2: 4.61597  Sterimol/B3: 4.8102
  Sterimol/B4: 8.35316  Sterimol/L: 17.6634 
 
 Surface and Volume Properties
  Accessible surface: 650.76  Positive charged surface: 409.103  Negative charged surface: 241.656  Volume: 428.5
  Hydrophobic surface: 554.942  Hydrophilic surface: 95.818
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.