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


CHEMBRIDGE-ZINC04811515

 MMsINC code: MMs00789849
Type: Neutral
Formula: C20H32N2
SMILES:   N1(CCN(CC1)CC(CCC=C(C)C)C)Cc1ccccc1
InChI:   InChI=1/C20H32N2/c1-18(2)8-7-9-19(3)16-21-12-14-22(15-13-21)17-20-10-5-4-6-11-20/h4-6,8,10-11,19H,7,9,12-17H2,1-3H3/t19-/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)=93.8801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.49 g/mol  logS: -3.88767  SlogP: 4.4531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533289  Sterimol/B1: 2.5911  Sterimol/B2: 2.84209  Sterimol/B3: 4.3544
  Sterimol/B4: 5.01418  Sterimol/L: 20.3413 
 
 Surface and Volume Properties
  Accessible surface: 629.086  Positive charged surface: 464.884  Negative charged surface: 164.203  Volume: 345.75
  Hydrophobic surface: 591.599  Hydrophilic surface: 37.487
 
 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


MMs00789850
CHEMBRIDGE-ZINC04811515