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


PUBCHEM-ZINC04382762

 MMsINC code: MMs03118237
Type: Neutral
Formula: C26H27N3O
SMILES:   O=C(NC(C)c1ccccc1)CC(c1ccccc1C)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C26H27N3O/c1-18-13-14-29-24(17-27-25(29)15-18)23(22-12-8-7-9-19(22)2)16-26(30)28-20(3)21-10-5-4-6-11-21/h4-15,17,20,23H,16H2,1-3H3,(H,28,30)/t20-,23+/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)=100.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.522 g/mol  logS: -5.40005  SlogP: 5.57402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120863  Sterimol/B1: 2.1393  Sterimol/B2: 4.22573  Sterimol/B3: 4.32266
  Sterimol/B4: 11.0119  Sterimol/L: 17.5888 
 
 Surface and Volume Properties
  Accessible surface: 693.088  Positive charged surface: 425.946  Negative charged surface: 267.142  Volume: 410.5
  Hydrophobic surface: 633.471  Hydrophilic surface: 59.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.