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ENAMINE-ZINC05903339

 MMsINC code: MMs01645097
Type: Neutral
Formula: C19H31N2+
SMILES:   [N+]12(CCN(CC1)CC2)Cc1c(cc(cc1C)C(C)(C)C)C
InChI:   InChI=1/C19H31N2/c1-15-12-17(19(3,4)5)13-16(2)18(15)14-21-9-6-20(7-10-21)8-11-21/h12-13H,6-11,14H2,1-5H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.471 g/mol  logS: -4.28894  SlogP: 3.51334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153872  Sterimol/B1: 2.19702  Sterimol/B2: 2.66939  Sterimol/B3: 5.08279
  Sterimol/B4: 7.21821  Sterimol/L: 14.2887 
 
 Surface and Volume Properties
  Accessible surface: 524.597  Positive charged surface: 418.1  Negative charged surface: 106.497  Volume: 315
  Hydrophobic surface: 453.78  Hydrophilic surface: 70.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs01645098
ENAMINE-ZINC05903339