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


CHEMDIV-ZINC00956810

 MMsINC code: MMs00860372
Type: Neutral
Formula: C24H25N3O4
SMILES:   o1c2c(c3CN(COc3c3c2cccc3)CCCn2ccnc2)c(C(OCC)=O)c1C
InChI:   InChI=1/C24H25N3O4/c1-3-29-24(28)20-16(2)31-23-18-8-5-4-7-17(18)22-19(21(20)23)13-27(15-30-22)11-6-10-26-12-9-25-14-26/h4-5,7-9,12,14H,3,6,10-11,13,15H2,1-2H3

Download   format file 
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)=78.4852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -6.00093  SlogP: 5.04262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058906  Sterimol/B1: 2.20649  Sterimol/B2: 2.41692  Sterimol/B3: 5.58539
  Sterimol/B4: 12.7971  Sterimol/L: 17.9183 
 
 Surface and Volume Properties
  Accessible surface: 714.543  Positive charged surface: 482.337  Negative charged surface: 216.655  Volume: 402.875
  Hydrophobic surface: 597.986  Hydrophilic surface: 116.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.