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


CHEMSTAR-ZINC04017581

 MMsINC code: MMs01088203
Type: Neutral
Formula: C21H31N3O3
SMILES:   O=C1N(CCCCC1)CC(=O)NC(CC(C)C)C(=O)NCc1ccccc1
InChI:   InChI=1/C21H31N3O3/c1-16(2)13-18(21(27)22-14-17-9-5-3-6-10-17)23-19(25)15-24-12-8-4-7-11-20(24)26/h3,5-6,9-10,16,18H,4,7-8,11-15H2,1-2H3,(H,22,27)(H,23,25)/t18-/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)=76.1961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.497 g/mol  logS: -3.96565  SlogP: 2.5027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104225  Sterimol/B1: 2.4736  Sterimol/B2: 4.0352  Sterimol/B3: 6.21278
  Sterimol/B4: 6.47164  Sterimol/L: 17.7931 
 
 Surface and Volume Properties
  Accessible surface: 678.878  Positive charged surface: 467.684  Negative charged surface: 211.194  Volume: 382
  Hydrophobic surface: 544.822  Hydrophilic surface: 134.056
 
 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.