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


PUBCHEM-ZINC02037582

 MMsINC code: MMs02862058
Type: Neutral
Formula: C19H29N3
SMILES:   n1(cc(c2c1cccc2)C1N(CCC1)C)CCN(CC)CC
InChI:   InChI=1/C19H29N3/c1-4-21(5-2)13-14-22-15-17(18-11-8-12-20(18)3)16-9-6-7-10-19(16)22/h6-7,9-10,15,18H,4-5,8,11-14H2,1-3H3/t18-/m1/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)=73.7417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.462 g/mol  logS: -2.54493  SlogP: 4.1117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106839  Sterimol/B1: 3.15049  Sterimol/B2: 5.01869  Sterimol/B3: 5.0858
  Sterimol/B4: 6.40011  Sterimol/L: 14.9092 
 
 Surface and Volume Properties
  Accessible surface: 577.941  Positive charged surface: 437.192  Negative charged surface: 137.979  Volume: 329.875
  Hydrophobic surface: 522.888  Hydrophilic surface: 55.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs02862059
PUBCHEM-ZINC02037582