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


CHEMSTAR-ZINC03141995

 MMsINC code: MMs01083829
Type: Ionized
Formula: C25H30N5O2+
SMILES:   O(C)c1ccccc1N1CC[NH+](CC1)CC(=O)Nc1c2CCN(c2nc2c1cccc2)C
InChI:   InChI=1/C25H29N5O2/c1-28-12-11-19-24(18-7-3-4-8-20(18)26-25(19)28)27-23(31)17-29-13-15-30(16-14-29)21-9-5-6-10-22(21)32-2/h3-10H,11-17H2,1-2H3,(H,26,27,31)/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)=159.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.548 g/mol  logS: -4.39252  SlogP: 1.57927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349308  Sterimol/B1: 2.56874  Sterimol/B2: 2.6283  Sterimol/B3: 4.74413
  Sterimol/B4: 9.41815  Sterimol/L: 20.2137 
 
 Surface and Volume Properties
  Accessible surface: 737.843  Positive charged surface: 578.171  Negative charged surface: 154.577  Volume: 434.125
  Hydrophobic surface: 658.108  Hydrophilic surface: 79.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01083828
CHEMSTAR-ZINC03141995