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


COMGENEX-ZINC00736932

 MMsINC code: MMs01125897
Type: Ionized
Formula: C23H30N3O+
SMILES:   O=C1N(C(=Nc2c1cccc2)C([NH2+]CC(C)C)CC)c1cc(C)c(cc1)C
InChI:   InChI=1/C23H29N3O/c1-6-20(24-14-15(2)3)22-25-21-10-8-7-9-19(21)23(27)26(22)18-12-11-16(4)17(5)13-18/h7-13,15,20,24H,6,14H2,1-5H3/p+1/t20-/m0/s1

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)=83.6145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.513 g/mol  logS: -5.85944  SlogP: 3.99184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168936  Sterimol/B1: 2.45343  Sterimol/B2: 5.53605  Sterimol/B3: 7.01551
  Sterimol/B4: 7.81305  Sterimol/L: 15.214 
 
 Surface and Volume Properties
  Accessible surface: 655.157  Positive charged surface: 430.939  Negative charged surface: 224.219  Volume: 391.25
  Hydrophobic surface: 562.966  Hydrophilic surface: 92.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01125896
COMGENEX-ZINC00736932