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PUBCHEM-ZINC06117309

 MMsINC code: MMs03546310
Type: Ionized
Formula: C20H24NO+
SMILES:   O(C1c2c(CCc3c1cccc3)cccc2)C1CCC[NH2+]C1
InChI:   InChI=1/C20H23NO/c1-3-9-18-15(6-1)11-12-16-7-2-4-10-19(16)20(18)22-17-8-5-13-21-14-17/h1-4,6-7,9-10,17,20-21H,5,8,11-14H2/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.418 g/mol  logS: -4.40971  SlogP: 2.71244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.310408  Sterimol/B1: 2.42045  Sterimol/B2: 3.92633  Sterimol/B3: 4.25854
  Sterimol/B4: 10.4269  Sterimol/L: 11.367 
 
 Surface and Volume Properties
  Accessible surface: 531.849  Positive charged surface: 379.271  Negative charged surface: 152.578  Volume: 312.75
  Hydrophobic surface: 481.757  Hydrophilic surface: 50.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03546309
PUBCHEM-ZINC06117309