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


ENAMINE-ZINC03323428

 MMsINC code: MMs01371550
Type: Ionized
Formula: C23H29N4O4+
SMILES:   O(CC)c1ccc(NC(=O)c2ccccc2NC(=O)C[NH+]2CCC(CC2)C(=O)N)cc1
InChI:   InChI=1/C23H28N4O4/c1-2-31-18-9-7-17(8-10-18)25-23(30)19-5-3-4-6-20(19)26-21(28)15-27-13-11-16(12-14-27)22(24)29/h3-10,16H,2,11-15H2,1H3,(H2,24,29)(H,25,30)(H,26,28)/p+1

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)=67.4264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.509 g/mol  logS: -4.39547  SlogP: 1.0563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034698  Sterimol/B1: 2.4753  Sterimol/B2: 3.60297  Sterimol/B3: 3.96758
  Sterimol/B4: 11.9  Sterimol/L: 21.4309 
 
 Surface and Volume Properties
  Accessible surface: 765.165  Positive charged surface: 523.961  Negative charged surface: 241.204  Volume: 413.625
  Hydrophobic surface: 556.969  Hydrophilic surface: 208.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs01371549
ENAMINE-ZINC03323428