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


CHEMDIV-ZINC04101454

 MMsINC code: MMs00926209
Type: Neutral
Formula: C23H33N3O3
SMILES:   O=C1NC(CC1)C(=O)N(C(CC)(C(=O)NC1CCCCC1)C)c1ccc(cc1)C
InChI:   InChI=1/C23H33N3O3/c1-4-23(3,22(29)24-17-8-6-5-7-9-17)26(18-12-10-16(2)11-13-18)21(28)19-14-15-20(27)25-19/h10-13,17,19H,4-9,14-15H2,1-3H3,(H,24,29)(H,25,27)/t19-,23-/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)=182.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.535 g/mol  logS: -4.8599  SlogP: 3.22422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283005  Sterimol/B1: 2.57544  Sterimol/B2: 4.48549  Sterimol/B3: 6.8042
  Sterimol/B4: 9.71272  Sterimol/L: 14.5658 
 
 Surface and Volume Properties
  Accessible surface: 655.619  Positive charged surface: 435.626  Negative charged surface: 219.993  Volume: 397.875
  Hydrophobic surface: 530.805  Hydrophilic surface: 124.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.