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


PUBCHEM-ZINC05701673

 MMsINC code: MMs03353599
Type: Neutral
Formula: C18H29N6O3+
SMILES:   O=C1NC(=O)N(C=2NC(=[N+]3CCN(CC3)C(=O)CC)N(C1=2)CCC(C)C)C
InChI:   InChI=1/C18H28N6O3/c1-5-13(25)22-8-10-23(11-9-22)17-19-15-14(24(17)7-6-12(2)3)16(26)20-18(27)21(15)4/h12H,5-11H2,1-4H3,(H,20,26,27)/p+1

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)=48.5135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.469 g/mol  logS: -2.73237  SlogP: -0.0909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850585  Sterimol/B1: 3.27248  Sterimol/B2: 4.1762  Sterimol/B3: 6.17632
  Sterimol/B4: 7.40764  Sterimol/L: 16.3708 
 
 Surface and Volume Properties
  Accessible surface: 631.239  Positive charged surface: 487.431  Negative charged surface: 143.808  Volume: 363.125
  Hydrophobic surface: 406.747  Hydrophilic surface: 224.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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:  
   

Ions/Tautomers related molecules: no related molecules available.