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NCID-ZINC01667043

 MMsINC code: MMs02303170
Type: Ionized
Formula: C18H24NO2+
SMILES:   O(C)c1ccc(cc1)C([NH2+]C(CO)C)Cc1ccccc1
InChI:   InChI=1/C18H23NO2/c1-14(13-20)19-18(12-15-6-4-3-5-7-15)16-8-10-17(21-2)11-9-16/h3-11,14,18-20H,12-13H2,1-2H3/p+1/t14-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.395 g/mol  logS: -3.10541  SlogP: 2.01867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157273  Sterimol/B1: 2.72686  Sterimol/B2: 3.12653  Sterimol/B3: 5.0949
  Sterimol/B4: 6.56713  Sterimol/L: 16.5129 
 
 Surface and Volume Properties
  Accessible surface: 560.799  Positive charged surface: 400.499  Negative charged surface: 160.3  Volume: 309.125
  Hydrophobic surface: 489.432  Hydrophilic surface: 71.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02303169
NCID-ZINC01667043