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PUBCHEM-ZINC05973360

 MMsINC code: MMs03468885
Type: Ionized
Formula: C22H28NO+
SMILES:   OC(CCCCC)C[NH2+]Cc1c2c(c3c(c1)cccc3)cccc2
InChI:   InChI=1/C22H27NO/c1-2-3-4-10-19(24)16-23-15-18-14-17-9-5-6-11-20(17)22-13-8-7-12-21(18)22/h5-9,11-14,19,23-24H,2-4,10,15-16H2,1H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.472 g/mol  logS: -6.72885  SlogP: 4.264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397732  Sterimol/B1: 2.92514  Sterimol/B2: 4.23544  Sterimol/B3: 5.03514
  Sterimol/B4: 5.89265  Sterimol/L: 20.3962 
 
 Surface and Volume Properties
  Accessible surface: 648.617  Positive charged surface: 434.282  Negative charged surface: 191.931  Volume: 354.625
  Hydrophobic surface: 573.258  Hydrophilic surface: 75.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03468884
PUBCHEM-ZINC05973360