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NCID-ZINC01594863

 MMsINC code: MMs02249204
Type: Ionized
Formula: C18H20NO+
SMILES:   OC(C[NH+](C)C)c1cc2c(c3c(cc2)cccc3)cc1
InChI:   InChI=1/C18H19NO/c1-19(2)12-18(20)15-9-10-17-14(11-15)8-7-13-5-3-4-6-16(13)17/h3-11,18,20H,12H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.364 g/mol  logS: -4.78516  SlogP: 2.2664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408976  Sterimol/B1: 2.49123  Sterimol/B2: 2.92673  Sterimol/B3: 4.91474
  Sterimol/B4: 5.82398  Sterimol/L: 16.5933 
 
 Surface and Volume Properties
  Accessible surface: 531.724  Positive charged surface: 351.329  Negative charged surface: 156.252  Volume: 284.875
  Hydrophobic surface: 445.724  Hydrophilic surface: 86
 
 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:


MMs02249203
NCID-ZINC01594863