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


COMGENEX-ZINC04371725

 MMsINC code: MMs01133168
Type: Neutral
Formula: C27H37N3O2
SMILES:   O=C(NC(CC)C)c1cc(NC(=O)c2ccc(cc2)CCCC)ccc1N1CCCCC1
InChI:   InChI=1/C27H37N3O2/c1-4-6-10-21-11-13-22(14-12-21)26(31)29-23-15-16-25(30-17-8-7-9-18-30)24(19-23)27(32)28-20(3)5-2/h11-16,19-20H,4-10,17-18H2,1-3H3,(H,28,32)(H,29,31)/t20-/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)=138.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.612 g/mol  logS: -7.05833  SlogP: 5.80007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049161  Sterimol/B1: 2.50292  Sterimol/B2: 5.21937  Sterimol/B3: 5.81979
  Sterimol/B4: 6.45088  Sterimol/L: 22.4701 
 
 Surface and Volume Properties
  Accessible surface: 808.721  Positive charged surface: 574.583  Negative charged surface: 234.138  Volume: 456.25
  Hydrophobic surface: 684.022  Hydrophilic surface: 124.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.