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


ENAMINE-ZINC05262509

 MMsINC code: MMs01603861
Type: Neutral
Formula: C21H29N3O3
SMILES:   O=C1N(CC(=O)NC(CCC)c2ccccc2)C(=O)NC12CCCCC2C
InChI:   InChI=1/C21H29N3O3/c1-3-9-17(16-11-5-4-6-12-16)22-18(25)14-24-19(26)21(23-20(24)27)13-8-7-10-15(21)2/h4-6,11-12,15,17H,3,7-10,13-14H2,1-2H3,(H,22,25)(H,23,27)/t15-,17-,21+/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)=45.2451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -4.69207  SlogP: 3.2402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940895  Sterimol/B1: 2.11335  Sterimol/B2: 3.10638  Sterimol/B3: 5.01994
  Sterimol/B4: 8.02706  Sterimol/L: 17.7542 
 
 Surface and Volume Properties
  Accessible surface: 645.315  Positive charged surface: 424.951  Negative charged surface: 220.364  Volume: 371.125
  Hydrophobic surface: 509.029  Hydrophilic surface: 136.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.