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


AURORAFEINCHEMIE-ZINC03881309

 MMsINC code: MMs00457528
Type: Neutral
Formula: C15H22N+
SMILES:   [NH2+]1Cc2c(cccc2)C(CC12CCCC2)C
InChI:   InChI=1/C15H21N/c1-12-10-15(8-4-5-9-15)16-11-13-6-2-3-7-14(12)13/h2-3,6-7,12,16H,4-5,8-11H2,1H3/p+1/t12-/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)=48.1245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.348 g/mol  logS: -2.95777  SlogP: 2.8364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142699  Sterimol/B1: 2.17192  Sterimol/B2: 2.99871  Sterimol/B3: 4.15646
  Sterimol/B4: 7.3859  Sterimol/L: 12.766 
 
 Surface and Volume Properties
  Accessible surface: 439.115  Positive charged surface: 320.538  Negative charged surface: 118.577  Volume: 242.875
  Hydrophobic surface: 397.477  Hydrophilic surface: 41.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00457529
AURORAFEINCHEMIE-ZINC03881309