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


COMGENEX-ZINC00732526

 MMsINC code: MMs01125316
Type: Ionized
Formula: C25H26N3O+
SMILES:   O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)C([NH2+]Cc1ccccc1)CC
InChI:   InChI=1/C25H25N3O/c1-2-22(26-17-19-11-5-3-6-12-19)24-27-23-16-10-9-15-21(23)25(29)28(24)18-20-13-7-4-8-14-20/h3-16,22,26H,2,17-18H2,1H3/p+1/t22-/m1/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)=65.4601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.503 g/mol  logS: -5.89279  SlogP: 4.4476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115583  Sterimol/B1: 2.11974  Sterimol/B2: 2.39183  Sterimol/B3: 5.70115
  Sterimol/B4: 10.9631  Sterimol/L: 16.6273 
 
 Surface and Volume Properties
  Accessible surface: 650.347  Positive charged surface: 396.447  Negative charged surface: 253.9  Volume: 401.125
  Hydrophobic surface: 586.268  Hydrophilic surface: 64.079
 
 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:


MMs01125315
COMGENEX-ZINC00732526