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CHEMDIV-ZINC00205923

 MMsINC code: MMs00839616
Type: Ionized
Formula: C19H22NO+
SMILES:   O=C(C([NH+](C)C)C(C=C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H21NO/c1-4-17(15-11-7-5-8-12-15)18(20(2)3)19(21)16-13-9-6-10-14-16/h4-14,17-18H,1H2,2-3H3/p+1/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.391 g/mol  logS: -4.0769  SlogP: 2.3522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260885  Sterimol/B1: 2.25404  Sterimol/B2: 4.36216  Sterimol/B3: 4.81775
  Sterimol/B4: 6.73465  Sterimol/L: 14.1625 
 
 Surface and Volume Properties
  Accessible surface: 523.535  Positive charged surface: 344.329  Negative charged surface: 179.206  Volume: 310.625
  Hydrophobic surface: 442.272  Hydrophilic surface: 81.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00839615
CHEMDIV-ZINC00205923