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


ENAMINE-ZINC06561013

 MMsINC code: MMs01674645
Type: Ionized
Formula: C24H29N2O4+
SMILES:   O(C)c1cc2c(cc1C(=O)NCC([NH+](C)C)c1cc(OC)c(OC)cc1)cccc2
InChI:   InChI=1/C24H28N2O4/c1-26(2)20(18-10-11-21(28-3)23(14-18)30-5)15-25-24(27)19-12-16-8-6-7-9-17(16)13-22(19)29-4/h6-14,20H,15H2,1-5H3,(H,25,27)/p+1/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)=111.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -5.20143  SlogP: 2.5767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551923  Sterimol/B1: 2.17714  Sterimol/B2: 3.14199  Sterimol/B3: 5.59819
  Sterimol/B4: 7.34742  Sterimol/L: 21.0785 
 
 Surface and Volume Properties
  Accessible surface: 707.541  Positive charged surface: 540.494  Negative charged surface: 156.291  Volume: 416.5
  Hydrophobic surface: 624.917  Hydrophilic surface: 82.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs01674644
ENAMINE-ZINC06561013