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FDA-ZINC00001148

 MMsINC code: MMs01724856
Type: Ionized
Formula: C19H22NO+
SMILES:   O1Cc2c(cccc2)\C(\c2c1cccc2)=C\CC[NH+](C)C
InChI:   InChI=1/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/p+1/b17-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.391 g/mol  logS: -3.56995  SlogP: 2.62899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112258  Sterimol/B1: 2.72792  Sterimol/B2: 4.72719  Sterimol/B3: 4.8043
  Sterimol/B4: 7.14208  Sterimol/L: 14.3852 
 
 Surface and Volume Properties
  Accessible surface: 546.661  Positive charged surface: 398.978  Negative charged surface: 147.682  Volume: 303.5
  Hydrophobic surface: 466.987  Hydrophilic surface: 79.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01724855
FDA-ZINC00001148