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


LOPAC-ZINC02380372

 MMsINC code: MMs02125631
Type: Neutral
Formula: C21H29N3O
SMILES:   O(C(C)C)c1cccnc1N(C)C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C21H29N3O/c1-17(2)25-20-10-7-13-22-21(20)23(3)19-11-14-24(15-12-19)16-18-8-5-4-6-9-18/h4-10,13,17,19H,11-12,14-16H2,1-3H3

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)=143.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.483 g/mol  logS: -3.28838  SlogP: 4.236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10053  Sterimol/B1: 3.48623  Sterimol/B2: 3.54661  Sterimol/B3: 5.00996
  Sterimol/B4: 6.31916  Sterimol/L: 17.1838 
 
 Surface and Volume Properties
  Accessible surface: 633.195  Positive charged surface: 468.696  Negative charged surface: 164.499  Volume: 358.5
  Hydrophobic surface: 579.9  Hydrophilic surface: 53.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02125632
LOPAC-ZINC02380372