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PUBCHEM-ZINC04695053

 MMsINC code: MMs03158333
Type: Ionized
Formula: C19H28N+
SMILES:   [NH2+](Cc1c2c(ccc1)cccc2)C(CCCCCC)C
InChI:   InChI=1/C19H27N/c1-3-4-5-6-10-16(2)20-15-18-13-9-12-17-11-7-8-14-19(17)18/h7-9,11-14,16,20H,3-6,10,15H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.44 g/mol  logS: -5.89594  SlogP: 4.5285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848763  Sterimol/B1: 3.33156  Sterimol/B2: 3.96483  Sterimol/B3: 4.11405
  Sterimol/B4: 8.37688  Sterimol/L: 15.601 
 
 Surface and Volume Properties
  Accessible surface: 594.275  Positive charged surface: 408.683  Negative charged surface: 174.536  Volume: 317
  Hydrophobic surface: 536.456  Hydrophilic surface: 57.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs03158332
PUBCHEM-ZINC04695053