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CHEMBRIDGE-ZINC04134058

 MMsINC code: MMs00762741
Type: Tautomer
Formula: C19H32N2+2
SMILES:   [NH+]1(CC[NH+](CC1)Cc1ccc(cc1)C)C1CC(CCC1)C
InChI:   InChI=1/C19H30N2/c1-16-6-8-18(9-7-16)15-20-10-12-21(13-11-20)19-5-3-4-17(2)14-19/h6-9,17,19H,3-5,10-15H2,1-2H3/p+2/t17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.027 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: 0.084182  Sterimol/B1: 2.21263  Sterimol/B2: 3.70795  Sterimol/B3: 3.74823
  Sterimol/B4: 6.44995  Sterimol/L: 17.9827 
 
 Surface and Volume Properties
  Accessible surface: 582.908  Positive charged surface: 460.694  Negative charged surface: 122.214  Volume: 331.625
  Hydrophobic surface: 527.265  Hydrophilic surface: 55.643
 
 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:


MMs00762740
CHEMBRIDGE-ZINC04134058