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


CHEMDIV-ZINC02933187

 MMsINC code: MMs00893791
Type: Neutral
Formula: C27H34N2O2
SMILES:   O=C1N(C(CCc2ccccc2)C)C(c2c1cccc2)C(=O)NC1CCCCCCC1
InChI:   InChI=1/C27H34N2O2/c1-20(18-19-21-12-6-5-7-13-21)29-25(23-16-10-11-17-24(23)27(29)31)26(30)28-22-14-8-3-2-4-9-15-22/h5-7,10-13,16-17,20,22,25H,2-4,8-9,14-15,18-19H2,1H3,(H,28,30)/t20-,25-/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)=152.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.581 g/mol  logS: -6.57992  SlogP: 5.52937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101627  Sterimol/B1: 2.06542  Sterimol/B2: 4.03155  Sterimol/B3: 6.95948
  Sterimol/B4: 8.56531  Sterimol/L: 18.6587 
 
 Surface and Volume Properties
  Accessible surface: 718.137  Positive charged surface: 460.62  Negative charged surface: 257.517  Volume: 434.125
  Hydrophobic surface: 662.623  Hydrophilic surface: 55.514
 
 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.