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


COMGENEX-ZINC06690441

 MMsINC code: MMs01185823
Type: Neutral
Formula: C17H23N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)C(CC)C)CCNC(=O)CC
InChI:   InChI=1/C17H23N3O3/c1-4-11(3)20-14-7-6-12(17(22)23)10-13(14)19-15(20)8-9-18-16(21)5-2/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,18,21)(H,22,23)/t11-/m0/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)=35.4001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.389 g/mol  logS: -2.77273  SlogP: 2.86967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745673  Sterimol/B1: 2.14256  Sterimol/B2: 2.50367  Sterimol/B3: 4.94466
  Sterimol/B4: 9.03993  Sterimol/L: 18.3069 
 
 Surface and Volume Properties
  Accessible surface: 591.28  Positive charged surface: 389.112  Negative charged surface: 202.168  Volume: 315.25
  Hydrophobic surface: 361.64  Hydrophilic surface: 229.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01185824
COMGENEX-ZINC06690441