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


OTAVA-ZINC05549310

 MMsINC code: MMs02599841
Type: Neutral
Formula: C25H30N2O4
SMILES:   O=C1N(CC(C1)C(OCC(=O)Nc1ccccc1CC)=O)c1ccc(cc1)CCCC
InChI:   InChI=1/C25H30N2O4/c1-3-5-8-18-11-13-21(14-12-18)27-16-20(15-24(27)29)25(30)31-17-23(28)26-22-10-7-6-9-19(22)4-2/h6-7,9-14,20H,3-5,8,15-17H2,1-2H3,(H,26,28)/t20-/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)=91.1543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -6.36809  SlogP: 4.12634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193696  Sterimol/B1: 2.28302  Sterimol/B2: 4.7948  Sterimol/B3: 4.97266
  Sterimol/B4: 5.11859  Sterimol/L: 25.1528 
 
 Surface and Volume Properties
  Accessible surface: 773.182  Positive charged surface: 506.792  Negative charged surface: 266.39  Volume: 422.5
  Hydrophobic surface: 625.25  Hydrophilic surface: 147.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.