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


COMGENEX-ZINC06690237

 MMsINC code: MMs01185517
Type: Neutral
Formula: C19H25N3O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1C)C)C1CC1)CC
InChI:   InChI=1/C19H25N3O/c1-4-19(23)22(17-7-8-17)13-18-20-9-10-21(18)12-16-11-14(2)5-6-15(16)3/h5-6,9-11,17H,4,7-8,12-13H2,1-3H3

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)=100.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -3.23232  SlogP: 3.98204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22506  Sterimol/B1: 2.48642  Sterimol/B2: 5.23093  Sterimol/B3: 6.02611
  Sterimol/B4: 7.04146  Sterimol/L: 13.8643 
 
 Surface and Volume Properties
  Accessible surface: 575.705  Positive charged surface: 389.272  Negative charged surface: 186.433  Volume: 327.25
  Hydrophobic surface: 464.275  Hydrophilic surface: 111.43
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.