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


ENAMINE-ZINC04477664

 MMsINC code: MMs01540579
Type: Neutral
Formula: C23H27N3O3
SMILES:   O=C1N(CC(=O)N2C(CCCC2C)C)C(=O)NC1(C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H27N3O3/c1-15-8-6-9-16(2)26(15)20(27)14-25-21(28)23(3,24-22(25)29)19-13-7-11-17-10-4-5-12-18(17)19/h4-5,7,10-13,15-16H,6,8-9,14H2,1-3H3,(H,24,29)/t15-,16+,23-/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)=202.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -5.48263  SlogP: 3.7078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13164  Sterimol/B1: 2.48116  Sterimol/B2: 3.01148  Sterimol/B3: 6.01036
  Sterimol/B4: 6.47011  Sterimol/L: 16.517 
 
 Surface and Volume Properties
  Accessible surface: 625.82  Positive charged surface: 393.032  Negative charged surface: 224.337  Volume: 375.25
  Hydrophobic surface: 488.09  Hydrophilic surface: 137.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.