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CHEMBRIDGE-ZINC04134024

 MMsINC code: MMs00762711
Type: Tautomer
Formula: C19H32N2+2
SMILES:   [NH+]1(CC[NH+](CC1)Cc1ccccc1C)C1CC(CCC1)C
InChI:   InChI=1/C19H30N2/c1-16-6-5-9-19(14-16)21-12-10-20(11-13-21)15-18-8-4-3-7-17(18)2/h3-4,7-8,16,19H,5-6,9-15H2,1-2H3/p+2/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.479 g/mol  logS: -3.71456  SlogP: 1.12352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924297  Sterimol/B1: 2.41983  Sterimol/B2: 2.90125  Sterimol/B3: 5.4348
  Sterimol/B4: 5.68934  Sterimol/L: 16.3334 
 
 Surface and Volume Properties
  Accessible surface: 563.793  Positive charged surface: 440.826  Negative charged surface: 122.967  Volume: 331.875
  Hydrophobic surface: 515.067  Hydrophilic surface: 48.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs00762710
CHEMBRIDGE-ZINC04134024