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


CHEMDIV-ZINC04909904

 MMsINC code: MMs00964142
Type: Neutral
Formula: C25H27N3O2
SMILES:   O(C)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NCCC=2CCCCC=2)cc1
InChI:   InChI=1/C25H27N3O2/c1-30-20-13-11-19(12-14-20)27-24-17-22(21-9-5-6-10-23(21)28-24)25(29)26-16-15-18-7-3-2-4-8-18/h5-7,9-14,17H,2-4,8,15-16H2,1H3,(H,26,29)(H,27,28)

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)=101.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -6.06886  SlogP: 5.6073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240264  Sterimol/B1: 2.42972  Sterimol/B2: 3.33375  Sterimol/B3: 3.53593
  Sterimol/B4: 9.74637  Sterimol/L: 22.5453 
 
 Surface and Volume Properties
  Accessible surface: 725.797  Positive charged surface: 499.096  Negative charged surface: 221.293  Volume: 402.25
  Hydrophobic surface: 632.341  Hydrophilic surface: 93.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.