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


OTAVA-ZINC03970578

 MMsINC code: MMs02582440
Type: Ionized
Formula: C24H29N2O2+
SMILES:   O(Cc1ccccc1)c1cc2c(NC(C)=C(C[NH+]3CCCCCC3)C2=O)cc1
InChI:   InChI=1/C24H28N2O2/c1-18-22(16-26-13-7-2-3-8-14-26)24(27)21-15-20(11-12-23(21)25-18)28-17-19-9-5-4-6-10-19/h4-6,9-12,15H,2-3,7-8,13-14,16-17H2,1H3,(H,25,27)/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)=65.3866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.508 g/mol  logS: -4.87111  SlogP: 3.8731  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0552611  Sterimol/B1: 2.43706  Sterimol/B2: 3.83644  Sterimol/B3: 4.17694
  Sterimol/B4: 9.87532  Sterimol/L: 17.5407 
 
 Surface and Volume Properties
  Accessible surface: 683.544  Positive charged surface: 481.474  Negative charged surface: 202.07  Volume: 393
  Hydrophobic surface: 632.667  Hydrophilic surface: 50.877
 
 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:


MMs02582439
OTAVA-ZINC03970578