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AURORAFEINCHEMIE-ZINC03957330

 MMsINC code: MMs00458899
Type: Neutral
Formula: C13H18N2
SMILES:   n1ccn(c1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C13H18N2/c1-2-15(9-14-1)13-6-10-3-11(7-13)5-12(4-10)8-13/h1-2,9-12H,3-8H2/t10-,11+,12-,13-

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Potential Energy
Epot(MMFF94)=38.2737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -2.70959  SlogP: 3.1199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282817  Sterimol/B1: 3.62354  Sterimol/B2: 3.6253  Sterimol/B3: 3.66726
  Sterimol/B4: 4.21891  Sterimol/L: 11.1573 
 
 Surface and Volume Properties
  Accessible surface: 386.844  Positive charged surface: 314.334  Negative charged surface: 72.5098  Volume: 210.625
  Hydrophobic surface: 352.625  Hydrophilic surface: 34.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00458900
AURORAFEINCHEMIE-ZINC03957330