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


CHEMDIV-ZINC02292033

 MMsINC code: MMs00873159
Type: Ionized
Formula: C19H39N3+2
SMILES:   [NH2+]1CCN(CC1)CC[NH2+]C(CC\C=C(\CCC=C(C)C)/C)C
InChI:   InChI=1/C19H37N3/c1-17(2)7-5-8-18(3)9-6-10-19(4)21-13-16-22-14-11-20-12-15-22/h7,9,19-21H,5-6,8,10-16H2,1-4H3/p+2/b18-9+/t19-/m0/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)=74.5687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.542 g/mol  logS: -3.17106  SlogP: 1.2902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03414  Sterimol/B1: 2.37524  Sterimol/B2: 2.55634  Sterimol/B3: 5.18522
  Sterimol/B4: 8.22991  Sterimol/L: 21.4466 
 
 Surface and Volume Properties
  Accessible surface: 704.094  Positive charged surface: 586.773  Negative charged surface: 117.321  Volume: 374.75
  Hydrophobic surface: 587.357  Hydrophilic surface: 116.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs00873157
CHEMDIV-ZINC02292033