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


COMGENEX-ZINC06801426

 MMsINC code: MMs01210773
Type: Neutral
Formula: C18H23N3O2
SMILES:   o1nc(nc1C(NC(=O)C1CCC1)C(CC)C)-c1ccccc1
InChI:   InChI=1/C18H23N3O2/c1-3-12(2)15(19-17(22)14-10-7-11-14)18-20-16(21-23-18)13-8-5-4-6-9-13/h4-6,8-9,12,14-15H,3,7,10-11H2,1-2H3,(H,19,22)/t12-,15-/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)=75.1076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.401 g/mol  logS: -5.39991  SlogP: 3.8356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128359  Sterimol/B1: 2.30409  Sterimol/B2: 2.46876  Sterimol/B3: 5.63198
  Sterimol/B4: 7.84933  Sterimol/L: 16.7726 
 
 Surface and Volume Properties
  Accessible surface: 585.527  Positive charged surface: 245.854  Negative charged surface: 173.947  Volume: 315.375
  Hydrophobic surface: 489.798  Hydrophilic surface: 95.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.