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


CHEMDIV-ZINC03665904

 MMsINC code: MMs00916188
Type: Neutral
Formula: C20H23N3O3
SMILES:   OC1(N(c2ccc(cc2)CC)C(=O)Nc2c1cccc2)C(=O)NCCC
InChI:   InChI=1/C20H23N3O3/c1-3-13-21-18(24)20(26)16-7-5-6-8-17(16)22-19(25)23(20)15-11-9-14(4-2)10-12-15/h5-12,26H,3-4,13H2,1-2H3,(H,21,24)(H,22,25)/t20-/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)=79.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -4.81257  SlogP: 3.28387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129374  Sterimol/B1: 2.08653  Sterimol/B2: 3.86414  Sterimol/B3: 4.24204
  Sterimol/B4: 9.50968  Sterimol/L: 16.294 
 
 Surface and Volume Properties
  Accessible surface: 615.486  Positive charged surface: 385.41  Negative charged surface: 230.076  Volume: 343.75
  Hydrophobic surface: 458.311  Hydrophilic surface: 157.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.