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


ENAMINE-ZINC03464970

 MMsINC code: MMs01459107
Type: Neutral
Formula: C24H27N3O3
SMILES:   O=C1N(CC(=O)NC2CCCc3c2cccc3)C(=O)NC1(CCC)c1ccccc1
InChI:   InChI=1/C24H27N3O3/c1-2-15-24(18-11-4-3-5-12-18)22(29)27(23(30)26-24)16-21(28)25-20-14-8-10-17-9-6-7-13-19(17)20/h3-7,9,11-13,20H,2,8,10,14-16H2,1H3,(H,25,28)(H,26,30)/t20-,24+/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)=68.2651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -5.68792  SlogP: 3.83457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129498  Sterimol/B1: 2.53375  Sterimol/B2: 4.64783  Sterimol/B3: 5.16787
  Sterimol/B4: 9.61488  Sterimol/L: 16.6949 
 
 Surface and Volume Properties
  Accessible surface: 677.891  Positive charged surface: 425.212  Negative charged surface: 252.678  Volume: 396.375
  Hydrophobic surface: 551.124  Hydrophilic surface: 126.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.