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NCID-ZINC01566231

 MMsINC code: MMs02227599
Type: Ionized
Formula: C14H20NO+
SMILES:   Oc1cc2c(CC3CC2(C[NH+](C3)C)C)cc1
InChI:   InChI=1/C14H19NO/c1-14-7-10(8-15(2)9-14)5-11-3-4-12(16)6-13(11)14/h3-4,6,10,16H,5,7-9H2,1-2H3/p+1/t10-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.32 g/mol  logS: -1.6186  SlogP: 0.74057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.415699  Sterimol/B1: 2.07765  Sterimol/B2: 3.1672  Sterimol/B3: 5.57736
  Sterimol/B4: 6.85996  Sterimol/L: 11.1285 
 
 Surface and Volume Properties
  Accessible surface: 421.301  Positive charged surface: 333.708  Negative charged surface: 87.5933  Volume: 232.5
  Hydrophobic surface: 324.936  Hydrophilic surface: 96.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02227598
NCID-ZINC01566231