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


COMGENEX-ZINC04406510

 MMsINC code: MMs01136481
Type: Neutral
Formula: C24H35N3O
SMILES:   O=C(N(Cc1n(ccc1)Cc1cc(ccc1)C)C1CCCCC1)NCCCC
InChI:   InChI=1/C24H35N3O/c1-3-4-15-25-24(28)27(22-12-6-5-7-13-22)19-23-14-9-16-26(23)18-21-11-8-10-20(2)17-21/h8-11,14,16-17,22H,3-7,12-13,15,18-19H2,1-2H3,(H,25,28)

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)=41.8011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.564 g/mol  logS: -4.51355  SlogP: 6.02202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174885  Sterimol/B1: 2.74833  Sterimol/B2: 4.30613  Sterimol/B3: 5.47087
  Sterimol/B4: 9.23621  Sterimol/L: 17.2412 
 
 Surface and Volume Properties
  Accessible surface: 695.007  Positive charged surface: 483.04  Negative charged surface: 211.967  Volume: 411.375
  Hydrophobic surface: 631.185  Hydrophilic surface: 63.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.