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PUBCHEM-ZINC05161560

 MMsINC code: MMs03217003
Type: Ionized
Formula: C20H27N2+
SMILES:   [NH+]12C(CC3C(CCCC3)C1)Cc1n(c3c(c1C2)cccc3)C
InChI:   InChI=1/C20H26N2/c1-21-19-9-5-4-8-17(19)18-13-22-12-15-7-3-2-6-14(15)10-16(22)11-20(18)21/h4-5,8-9,14-16H,2-3,6-7,10-13H2,1H3/p+1/t14-,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.45 g/mol  logS: -4.15218  SlogP: 3.32357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688781  Sterimol/B1: 2.01202  Sterimol/B2: 3.64319  Sterimol/B3: 3.88462
  Sterimol/B4: 7.26226  Sterimol/L: 16.0796 
 
 Surface and Volume Properties
  Accessible surface: 538.483  Positive charged surface: 420.833  Negative charged surface: 112.365  Volume: 316.5
  Hydrophobic surface: 519.495  Hydrophilic surface: 18.988
 
 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:


MMs03217002
PUBCHEM-ZINC05161560