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


COMGENEX-ZINC06677506

 MMsINC code: MMs01179958
Type: Ionized
Formula: C20H26N5O2+
SMILES:   o1nccc1C(=O)N(CC1[NH+](CCC1)CC)Cc1nc2c(n1C)cccc2
InChI:   InChI=1/C20H25N5O2/c1-3-24-12-6-7-15(24)13-25(20(26)18-10-11-21-27-18)14-19-22-16-8-4-5-9-17(16)23(19)2/h4-5,8-11,15H,3,6-7,12-14H2,1-2H3/p+1/t15-/m0/s1

Download   format file 
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)=53.9854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.461 g/mol  logS: -2.89081  SlogP: 1.8965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193492  Sterimol/B1: 2.50071  Sterimol/B2: 3.25368  Sterimol/B3: 6.6211
  Sterimol/B4: 8.47328  Sterimol/L: 15.0236 
 
 Surface and Volume Properties
  Accessible surface: 630.469  Positive charged surface: 453.075  Negative charged surface: 177.394  Volume: 368.5
  Hydrophobic surface: 529.869  Hydrophilic surface: 100.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01179957
COMGENEX-ZINC06677506