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


CHEMDIV-ZINC03895866

 MMsINC code: MMs00917637
Type: Neutral
Formula: C20H31N3O2
SMILES:   O=C(NC(CC(C)C)C(=O)NCc1ncccc1)C1CCC(CC1)C
InChI:   InChI=1/C20H31N3O2/c1-14(2)12-18(20(25)22-13-17-6-4-5-11-21-17)23-19(24)16-9-7-15(3)8-10-16/h4-6,11,14-16,18H,7-10,12-13H2,1-3H3,(H,22,25)(H,23,24)/t15-,16+,18-/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)=78.3345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.487 g/mol  logS: -4.52752  SlogP: 3.3214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10904  Sterimol/B1: 2.18226  Sterimol/B2: 2.52013  Sterimol/B3: 5.50748
  Sterimol/B4: 8.81378  Sterimol/L: 16.8241 
 
 Surface and Volume Properties
  Accessible surface: 648.176  Positive charged surface: 476.251  Negative charged surface: 171.925  Volume: 362.375
  Hydrophobic surface: 529.936  Hydrophilic surface: 118.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.