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


CHEMBLOCK-ZINC04735588

 MMsINC code: MMs00575181
Type: Neutral
Formula: C24H27N3O4
SMILES:   O(C)c1cc(ccc1OC)C1n2c3c(nc2NC(CCC)=C1C(OCC)=O)cccc3
InChI:   InChI=1/C24H27N3O4/c1-5-9-17-21(23(28)31-6-2)22(15-12-13-19(29-3)20(14-15)30-4)27-18-11-8-7-10-16(18)25-24(27)26-17/h7-8,10-14,22H,5-6,9H2,1-4H3,(H,25,26)/t22-/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)=87.4532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -6.15498  SlogP: 4.7812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256143  Sterimol/B1: 4.73401  Sterimol/B2: 4.79475  Sterimol/B3: 5.48871
  Sterimol/B4: 7.73142  Sterimol/L: 14.1162 
 
 Surface and Volume Properties
  Accessible surface: 703.817  Positive charged surface: 495.736  Negative charged surface: 208.081  Volume: 410.5
  Hydrophobic surface: 562.391  Hydrophilic surface: 141.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.