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


ENAMINE-ZINC03370700

 MMsINC code: MMs01401604
Type: Neutral
Formula: C24H30N2O3
SMILES:   O(C(=O)c1ccccc1Nc1cccc(C)c1C)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C24H30N2O3/c1-16-10-8-14-21(18(16)3)25-22-13-7-5-11-19(22)24(28)29-15-23(27)26-20-12-6-4-9-17(20)2/h5,7-8,10-11,13-14,17,20,25H,4,6,9,12,15H2,1-3H3,(H,26,27)/t17-,20-/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)=118.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -5.8668  SlogP: 4.89874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641039  Sterimol/B1: 2.35021  Sterimol/B2: 3.7644  Sterimol/B3: 4.84965
  Sterimol/B4: 10.6602  Sterimol/L: 18.0738 
 
 Surface and Volume Properties
  Accessible surface: 706.392  Positive charged surface: 475.51  Negative charged surface: 230.881  Volume: 401.5
  Hydrophobic surface: 622.39  Hydrophilic surface: 84.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.