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


ENAMINE-ZINC06507213

 MMsINC code: MMs01664181
Type: Tautomer
Formula: C23H31N5O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCCC)CCC(=O)Nc1cccc(C)c1C)CCC
InChI:   InChI=1/C23H31N5O3/c1-5-7-14-27-18(11-12-19(29)24-17-10-8-9-15(3)16(17)4)25-21-20(27)22(30)26-23(31)28(21)13-6-2/h8-10H,5-7,11-14H2,1-4H3,(H,24,29)(H,26,30,31)

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)=15.8085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.533 g/mol  logS: -4.74709  SlogP: 4.21751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791281  Sterimol/B1: 2.42348  Sterimol/B2: 3.8337  Sterimol/B3: 4.92085
  Sterimol/B4: 13.1944  Sterimol/L: 18.9697 
 
 Surface and Volume Properties
  Accessible surface: 758.549  Positive charged surface: 517.85  Negative charged surface: 240.699  Volume: 421.75
  Hydrophobic surface: 557.203  Hydrophilic surface: 201.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs01664180
ENAMINE-ZINC06507213