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


ENAMINE-ZINC03480581

 MMsINC code: MMs01465826
Type: Neutral
Formula: C23H27N3O3
SMILES:   O=C1N(CC(=O)Nc2c(cccc2CC)CC)C(=O)NC1CCc1ccccc1
InChI:   InChI=1/C23H27N3O3/c1-3-17-11-8-12-18(4-2)21(17)25-20(27)15-26-22(28)19(24-23(26)29)14-13-16-9-6-5-7-10-16/h5-12,19H,3-4,13-15H2,1-2H3,(H,24,29)(H,25,27)/t19-/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)=76.9071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -5.41344  SlogP: 3.30301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114447  Sterimol/B1: 3.47005  Sterimol/B2: 3.83666  Sterimol/B3: 5.15569
  Sterimol/B4: 7.17843  Sterimol/L: 17.2535 
 
 Surface and Volume Properties
  Accessible surface: 692.328  Positive charged surface: 426.485  Negative charged surface: 265.843  Volume: 391.625
  Hydrophobic surface: 525.211  Hydrophilic surface: 167.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.