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PUBCHEM-ZINC06408864

 MMsINC code: MMs03712426
Type: Ionized
Formula: C23H24NO+
SMILES:   Oc1ccc(cc1)CCC([NH2+]C1c2c(-c3c1cccc3)cccc2)C
InChI:   InChI=1/C23H23NO/c1-16(10-11-17-12-14-18(25)15-13-17)24-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-9,12-16,23-25H,10-11H2,1H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.451 g/mol  logS: -5.64617  SlogP: 4.14217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145055  Sterimol/B1: 2.20787  Sterimol/B2: 2.24688  Sterimol/B3: 6.32753
  Sterimol/B4: 9.05179  Sterimol/L: 16.9748 
 
 Surface and Volume Properties
  Accessible surface: 616.004  Positive charged surface: 357.041  Negative charged surface: 248.144  Volume: 353.875
  Hydrophobic surface: 538.569  Hydrophilic surface: 77.435
 
 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:


MMs03712425
PUBCHEM-ZINC06408864