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


CHEMDIV-ZINC06875840

 MMsINC code: MMs01051169
Type: Ionized
Formula: C25H32N3O2+
SMILES:   O=C1N(Cc2c1cccc2)CC(=O)NCCC[NH+]1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C25H31N3O2/c29-24(19-28-18-22-9-4-5-10-23(22)25(28)30)26-13-6-14-27-15-11-21(12-16-27)17-20-7-2-1-3-8-20/h1-5,7-10,21H,6,11-19H2,(H,26,29)/p+1

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)=60.1615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.55 g/mol  logS: -4.56679  SlogP: 1.95267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481968  Sterimol/B1: 2.373  Sterimol/B2: 3.91609  Sterimol/B3: 4.48492
  Sterimol/B4: 7.31986  Sterimol/L: 22.6929 
 
 Surface and Volume Properties
  Accessible surface: 746.48  Positive charged surface: 527.394  Negative charged surface: 219.085  Volume: 423
  Hydrophobic surface: 644.401  Hydrophilic surface: 102.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01051168
CHEMDIV-ZINC06875840