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PUBCHEM-ZINC05392913

 MMsINC code: MMs03256060
Type: Ionized
Formula: C19H27N2+
SMILES:   [NH+]1(CC(CC2C1Cc1c3c2cccc3n(c1)CCC)C)C
InChI:   InChI=1/C19H26N2/c1-4-8-21-12-14-10-18-16(9-13(2)11-20(18)3)15-6-5-7-17(21)19(14)15/h5-7,12-13,16,18H,4,8-11H2,1-3H3/p+1/t13-,16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.439 g/mol  logS: -2.81888  SlogP: 2.88047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385585  Sterimol/B1: 2.74544  Sterimol/B2: 3.15709  Sterimol/B3: 4.69711
  Sterimol/B4: 5.93414  Sterimol/L: 16.432 
 
 Surface and Volume Properties
  Accessible surface: 544.755  Positive charged surface: 420.288  Negative charged surface: 119.702  Volume: 313.25
  Hydrophobic surface: 456.344  Hydrophilic surface: 88.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03256059
PUBCHEM-ZINC05392913