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NCID-ZINC01593697

 MMsINC code: MMs02248096
Type: Ionized
Formula: C19H26NO2+
SMILES:   O(C)c1ccc(cc1)C([NH2+]CCCC)C(O)c1ccccc1
InChI:   InChI=1/C19H25NO2/c1-3-4-14-20-18(15-10-12-17(22-2)13-11-15)19(21)16-8-6-5-7-9-16/h5-13,18-21H,3-4,14H2,1-2H3/p+1/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.422 g/mol  logS: -3.76093  SlogP: 3.0244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134436  Sterimol/B1: 2.3246  Sterimol/B2: 4.01952  Sterimol/B3: 4.05287
  Sterimol/B4: 10.9238  Sterimol/L: 16.288 
 
 Surface and Volume Properties
  Accessible surface: 614.424  Positive charged surface: 438.483  Negative charged surface: 175.942  Volume: 326.875
  Hydrophobic surface: 542.881  Hydrophilic surface: 71.543
 
 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:


MMs02248095
NCID-ZINC01593697