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


NIH-ZINC00245596

 MMsINC code: MMs02520756
Type: Neutral
Formula: C17H21N3O2
SMILES:   O(C)c1ccccc1C(=O)NCC(N(C)C)c1cccnc1
InChI:   InChI=1/C17H21N3O2/c1-20(2)15(13-7-6-10-18-11-13)12-19-17(21)14-8-4-5-9-16(14)22-3/h4-11,15H,12H2,1-3H3,(H,19,21)/t15-/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)=122.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.374 g/mol  logS: -1.98904  SlogP: 2.2184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879705  Sterimol/B1: 2.37945  Sterimol/B2: 4.10602  Sterimol/B3: 5.88778
  Sterimol/B4: 5.93291  Sterimol/L: 15.967 
 
 Surface and Volume Properties
  Accessible surface: 553.731  Positive charged surface: 412.723  Negative charged surface: 141.008  Volume: 300.875
  Hydrophobic surface: 501.425  Hydrophilic surface: 52.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02520757
NIH-ZINC00245596