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NCID-ZINC01716336

 MMsINC code: MMs02341963
Type: Tautomer
Formula: C16H30N2+2
SMILES:   [nH+]1c(cc(cc1[N+](C)(C)C)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C16H29N2/c1-15(2,3)12-10-13(16(4,5)6)17-14(11-12)18(7,8)9/h10-11H,1-9H3/q+1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.43 g/mol  logS: -3.14892  SlogP: 3.2924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204949  Sterimol/B1: 2.39741  Sterimol/B2: 4.49673  Sterimol/B3: 4.91785
  Sterimol/B4: 6.44296  Sterimol/L: 11.9859 
 
 Surface and Volume Properties
  Accessible surface: 530.758  Positive charged surface: 433.413  Negative charged surface: 97.3449  Volume: 298.5
  Hydrophobic surface: 385.412  Hydrophilic surface: 145.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02341962
NCID-ZINC01716336