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NCID-ZINC01679494

 MMsINC code: MMs02314084
Type: Ionized
Formula: C20H36N2O+2
SMILES:   Oc1c(cc(cc1C[NH+](C)C)C(C)(C)C)C[NH2+]C1CCCCC1
InChI:   InChI=1/C20H34N2O/c1-20(2,3)17-11-15(13-21-18-9-7-6-8-10-18)19(23)16(12-17)14-22(4)5/h11-12,18,21,23H,6-10,13-14H2,1-5H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.521 g/mol  logS: -4.07682  SlogP: 2.2631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659518  Sterimol/B1: 2.26169  Sterimol/B2: 3.35524  Sterimol/B3: 4.04234
  Sterimol/B4: 10.7098  Sterimol/L: 15.8835 
 
 Surface and Volume Properties
  Accessible surface: 636.093  Positive charged surface: 536.977  Negative charged surface: 99.1164  Volume: 366.375
  Hydrophobic surface: 506.752  Hydrophilic surface: 129.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs02314083
NCID-ZINC01679494