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


CHEMDIV-ZINC06751251

 MMsINC code: MMs01014178
Type: Neutral
Formula: C25H31N3O3
SMILES:   O1CC(=O)N(c2cc(ccc12)C)CCCC(=O)N1CC(N(CC1)c1cc(ccc1)C)C
InChI:   InChI=1/C25H31N3O3/c1-18-6-4-7-21(14-18)27-13-12-26(16-20(27)3)24(29)8-5-11-28-22-15-19(2)9-10-23(22)31-17-25(28)30/h4,6-7,9-10,14-15,20H,5,8,11-13,16-17H2,1-3H3/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)=164.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -4.97611  SlogP: 3.54634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502751  Sterimol/B1: 2.78485  Sterimol/B2: 5.18534  Sterimol/B3: 5.46707
  Sterimol/B4: 5.8082  Sterimol/L: 20.2702 
 
 Surface and Volume Properties
  Accessible surface: 733.138  Positive charged surface: 508.667  Negative charged surface: 224.471  Volume: 421.875
  Hydrophobic surface: 632.646  Hydrophilic surface: 100.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.