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NCID-ZINC01593759

 MMsINC code: MMs02248167
Type: Ionized
Formula: C19H22NO+
SMILES:   OC(CC)C[NH2+]Cc1c2c(cc3c1cccc3)cccc2
InChI:   InChI=1/C19H21NO/c1-2-16(21)12-20-13-19-17-9-5-3-7-14(17)11-15-8-4-6-10-18(15)19/h3-11,16,20-21H,2,12-13H2,1H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.391 g/mol  logS: -5.18319  SlogP: 3.0937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716123  Sterimol/B1: 2.22471  Sterimol/B2: 4.45568  Sterimol/B3: 5.9818
  Sterimol/B4: 6.54779  Sterimol/L: 15.1318 
 
 Surface and Volume Properties
  Accessible surface: 550.233  Positive charged surface: 345.428  Negative charged surface: 184.56  Volume: 299.625
  Hydrophobic surface: 479.335  Hydrophilic surface: 70.898
 
 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:


MMs02248166
NCID-ZINC01593759