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


PUBCHEM-ZINC05986015

 MMsINC code: MMs03478152
Type: Tautomer
Formula: C23H27N3O4
SMILES:   O=C1C(C(=O)c2ccccc2)C(N(CCNCCO)C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H27N3O4/c1-25(2)18-10-8-16(9-11-18)20-19(21(28)17-6-4-3-5-7-17)22(29)23(30)26(20)14-12-24-13-15-27/h3-11,19-20,24,27H,12-15H2,1-2H3/t19-,20-/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)=116.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -3.25275  SlogP: 1.3815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159944  Sterimol/B1: 2.605  Sterimol/B2: 3.66158  Sterimol/B3: 5.7387
  Sterimol/B4: 9.42902  Sterimol/L: 16.8673 
 
 Surface and Volume Properties
  Accessible surface: 676.041  Positive charged surface: 487.559  Negative charged surface: 188.482  Volume: 399.375
  Hydrophobic surface: 509.14  Hydrophilic surface: 166.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs03478151
PUBCHEM-ZINC05986015