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


CHEMBRIDGE-ZINC01176402

 MMsINC code: MMs00680597
Type: Neutral
Formula: C20H32N2
SMILES:   N1(CCN(CC1)Cc1ccc(cc1)CC)C1CC(CCC1)C
InChI:   InChI=1/C20H32N2/c1-3-18-7-9-19(10-8-18)16-21-11-13-22(14-12-21)20-6-4-5-17(2)15-20/h7-10,17,20H,3-6,11-16H2,1-2H3/t17-,20-/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)=88.7271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.49 g/mol  logS: -4.27856  SlogP: 4.21167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730896  Sterimol/B1: 3.06637  Sterimol/B2: 3.5995  Sterimol/B3: 4.08798
  Sterimol/B4: 6.05251  Sterimol/L: 18.3701 
 
 Surface and Volume Properties
  Accessible surface: 595.277  Positive charged surface: 457.461  Negative charged surface: 137.816  Volume: 336.25
  Hydrophobic surface: 542.653  Hydrophilic surface: 52.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00680598
CHEMBRIDGE-ZINC01176402