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


CHEMBLOCK-ZINC00716685

 MMsINC code: MMs00507869
Type: Tautomer
Formula: C23H25N3O3
SMILES:   O=C1/C(=C(/O)\c2ccccc2)/C(N(CCN2CCNCC2)C1=O)c1ccccc1
InChI:   InChI=1/C23H25N3O3/c27-21(18-9-5-2-6-10-18)19-20(17-7-3-1-4-8-17)26(23(29)22(19)28)16-15-25-13-11-24-12-14-25/h1-10,20,24,27H,11-16H2/b21-19-/t20-/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)=122.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -3.67627  SlogP: 2.109  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178652  Sterimol/B1: 2.4817  Sterimol/B2: 4.82175  Sterimol/B3: 5.65826
  Sterimol/B4: 7.28712  Sterimol/L: 16.5412 
 
 Surface and Volume Properties
  Accessible surface: 639.679  Positive charged surface: 437.571  Negative charged surface: 202.108  Volume: 378.375
  Hydrophobic surface: 492.22  Hydrophilic surface: 147.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00507866
CHEMBLOCK-ZINC00716685