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NCID-ZINC01667646

 MMsINC code: MMs02303783
Type: Ionized
Formula: C20H24NO2+
SMILES:   OC(C(=O)c1ccccc1)(C[NH+]1CCCCC1)c1ccccc1
InChI:   InChI=1/C20H23NO2/c22-19(17-10-4-1-5-11-17)20(23,18-12-6-2-7-13-18)16-21-14-8-3-9-15-21/h1-2,4-7,10-13,23H,3,8-9,14-16H2/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.417 g/mol  logS: -3.8828  SlogP: 2.1374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16238  Sterimol/B1: 3.40716  Sterimol/B2: 3.96976  Sterimol/B3: 4.75325
  Sterimol/B4: 6.3229  Sterimol/L: 15.5231 
 
 Surface and Volume Properties
  Accessible surface: 553.857  Positive charged surface: 378.413  Negative charged surface: 175.444  Volume: 326.375
  Hydrophobic surface: 495.395  Hydrophilic surface: 58.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02303782
NCID-ZINC01667646