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


ENAMINE-ZINC02660542

 MMsINC code: MMs01281868
Type: Ionized
Formula: C27H34N3O5+
SMILES:   O1CC[NH+](CC1)C(CNC(=O)c1cc2c(cc1)C(=O)N(CCC(C)C)C2=O)c1ccc(
OC)cc1
InChI:   InChI=1/C27H33N3O5/c1-18(2)10-11-30-26(32)22-9-6-20(16-23(22)27(30)33)25(31)28-17-24(29-12-14-35-15-13-29)19-4-7-21(34-3)8-5-19/h4-9,16,18,24H,10-15,17H2,1-3H3,(H,28,31)/p+1/t24-/m1/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)=88.2223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.585 g/mol  logS: -5.62354  SlogP: 1.819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370334  Sterimol/B1: 3.45083  Sterimol/B2: 4.33805  Sterimol/B3: 5.43743
  Sterimol/B4: 6.09189  Sterimol/L: 23.6876 
 
 Surface and Volume Properties
  Accessible surface: 807.713  Positive charged surface: 593.676  Negative charged surface: 214.037  Volume: 472.875
  Hydrophobic surface: 636.531  Hydrophilic surface: 171.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01281867
ENAMINE-ZINC02660542