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


CHEMDIV-ZINC06842018

 MMsINC code: MMs01046303
Type: Neutral
Formula: C21H29N3O4
SMILES:   O1CCCC1CNC(=O)C1CCN(CC1)C(=O)N1CC(Oc2c1cccc2)C
InChI:   InChI=1/C21H29N3O4/c1-15-14-24(18-6-2-3-7-19(18)28-15)21(26)23-10-8-16(9-11-23)20(25)22-13-17-5-4-12-27-17/h2-3,6-7,15-17H,4-5,8-14H2,1H3,(H,22,25)/t15-,17-/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)=127.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.48 g/mol  logS: -2.91909  SlogP: 2.4011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948146  Sterimol/B1: 2.05241  Sterimol/B2: 2.36896  Sterimol/B3: 6.37755
  Sterimol/B4: 8.30851  Sterimol/L: 18.6757 
 
 Surface and Volume Properties
  Accessible surface: 671.058  Positive charged surface: 497.565  Negative charged surface: 173.494  Volume: 372.375
  Hydrophobic surface: 575.103  Hydrophilic surface: 95.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.