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


CHEMDIV-ZINC06746383

 MMsINC code: MMs01009313
Type: Ionized
Formula: C25H32N5O+
SMILES:   O=C(NCC[NH+]1CCN(CC1)c1cccc(C)c1C)c1n(nc(c1)C)-c1ccccc1
InChI:   InChI=1/C25H31N5O/c1-19-8-7-11-23(21(19)3)29-16-14-28(15-17-29)13-12-26-25(31)24-18-20(2)27-30(24)22-9-5-4-6-10-22/h4-11,18H,12-17H2,1-3H3,(H,26,31)/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)=121.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.565 g/mol  logS: -4.52971  SlogP: 1.93246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042847  Sterimol/B1: 2.46571  Sterimol/B2: 4.79151  Sterimol/B3: 5.10243
  Sterimol/B4: 7.24281  Sterimol/L: 21.2529 
 
 Surface and Volume Properties
  Accessible surface: 761.171  Positive charged surface: 506.297  Negative charged surface: 254.874  Volume: 435.875
  Hydrophobic surface: 681.567  Hydrophilic surface: 79.604
 
 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:


MMs01009312
CHEMDIV-ZINC06746383