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


OTAVA-ZINC04422618

 MMsINC code: MMs02583784
Type: Neutral
Formula: C24H29N3O2
SMILES:   O(Cc1ccccc1)c1cc2c(NC(C)=C(CN3CCN(CC3)CC)C2=O)cc1
InChI:   InChI=1/C24H29N3O2/c1-3-26-11-13-27(14-12-26)16-22-18(2)25-23-10-9-20(15-21(23)24(22)28)29-17-19-7-5-4-6-8-19/h4-10,15H,3,11-14,16-17H2,1-2H3,(H,25,28)

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)=132.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -4.31352  SlogP: 4.0517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0658883  Sterimol/B1: 2.19142  Sterimol/B2: 3.04003  Sterimol/B3: 6.31218
  Sterimol/B4: 7.43547  Sterimol/L: 20.5795 
 
 Surface and Volume Properties
  Accessible surface: 698.266  Positive charged surface: 490.885  Negative charged surface: 207.381  Volume: 397.75
  Hydrophobic surface: 607.933  Hydrophilic surface: 90.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02583785
OTAVA-ZINC04422618


MMs02583786
OTAVA-ZINC04422618