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PUBCHEM-ZINC04746007

 MMsINC code: MMs03165385
Type: Ionized
Formula: C19H28N2+2
SMILES:   [NH+]1(CC[NH+](CC1)C(CC)C)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C19H26N2/c1-3-16(2)21-13-11-20(12-14-21)15-18-9-6-8-17-7-4-5-10-19(17)18/h4-10,16H,3,11-15H2,1-2H3/p+2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.447 g/mol  logS: -3.98835  SlogP: 1.1881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114251  Sterimol/B1: 3.6845  Sterimol/B2: 3.76882  Sterimol/B3: 3.8103
  Sterimol/B4: 5.92106  Sterimol/L: 15.4212 
 
 Surface and Volume Properties
  Accessible surface: 559.098  Positive charged surface: 397.286  Negative charged surface: 153.289  Volume: 321.75
  Hydrophobic surface: 492.761  Hydrophilic surface: 66.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs03165384
PUBCHEM-ZINC04746007