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


COMGENEX-ZINC06689701

 MMsINC code: MMs01184858
Type: Neutral
Formula: C23H31N3O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)C1CC1)C1CCCC1
InChI:   InChI=1/C23H31N3O/c1-16-12-17(2)21(18(3)13-16)14-25-11-10-24-22(25)15-26(20-8-9-20)23(27)19-6-4-5-7-19/h10-13,19-20H,4-9,14-15H2,1-3H3

Download   format file 
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)=91.9153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.521 g/mol  logS: -4.83641  SlogP: 5.07066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986745  Sterimol/B1: 3.59674  Sterimol/B2: 4.05017  Sterimol/B3: 4.77192
  Sterimol/B4: 6.65922  Sterimol/L: 16.6861 
 
 Surface and Volume Properties
  Accessible surface: 638.737  Positive charged surface: 463.666  Negative charged surface: 175.071  Volume: 389.25
  Hydrophobic surface: 577.762  Hydrophilic surface: 60.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.