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PUBCHEM-ZINC00276792

 MMsINC code: MMs02649006
Type: Ionized
Formula: C18H24NO+
SMILES:   OC(C([NH+]1CCCCC1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H23NO/c1-14(19-11-5-2-6-12-19)18(20)17-10-9-15-7-3-4-8-16(15)13-17/h3-4,7-10,13-14,18,20H,2,5-6,11-12H2,1H3/p+1/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.396 g/mol  logS: -3.98864  SlogP: 2.426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187394  Sterimol/B1: 2.49376  Sterimol/B2: 3.10386  Sterimol/B3: 4.48212
  Sterimol/B4: 7.50721  Sterimol/L: 13.2182 
 
 Surface and Volume Properties
  Accessible surface: 510.616  Positive charged surface: 353.118  Negative charged surface: 147.512  Volume: 296.5
  Hydrophobic surface: 445.734  Hydrophilic surface: 64.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02649005
PUBCHEM-ZINC00276792