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


OTAVA-ZINC03970573

 MMsINC code: MMs02582430
Type: Ionized
Formula: C22H25N2O2+
SMILES:   O(Cc1ccccc1)c1cc2c(NC(C)=C(C[NH+]3CCCC3)C2=O)cc1
InChI:   InChI=1/C22H24N2O2/c1-16-20(14-24-11-5-6-12-24)22(25)19-13-18(9-10-21(19)23-16)26-15-17-7-3-2-4-8-17/h2-4,7-10,13H,5-6,11-12,14-15H2,1H3,(H,23,25)/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)=66.4505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.454 g/mol  logS: -4.46757  SlogP: 3.0929  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0428002  Sterimol/B1: 2.37402  Sterimol/B2: 3.66524  Sterimol/B3: 3.78227
  Sterimol/B4: 8.07031  Sterimol/L: 18.9416 
 
 Surface and Volume Properties
  Accessible surface: 650.28  Positive charged surface: 439.989  Negative charged surface: 210.291  Volume: 355.875
  Hydrophobic surface: 578.306  Hydrophilic surface: 71.974
 
 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:


MMs02582429
OTAVA-ZINC03970573