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NCID-ZINC05103959

 MMsINC code: MMs02440295
Type: Neutral
Formula: C17H19NO
SMILES:   OC1c2c(CCC(N)C1c1ccccc1)cccc2
InChI:   InChI=1/C17H19NO/c18-15-11-10-12-6-4-5-9-14(12)17(19)16(15)13-7-2-1-3-8-13/h1-9,15-17,19H,10-11,18H2/t15-,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.345 g/mol  logS: -2.93683  SlogP: 2.87277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15173  Sterimol/B1: 3.6065  Sterimol/B2: 3.82312  Sterimol/B3: 3.97831
  Sterimol/B4: 5.55298  Sterimol/L: 13.9907 
 
 Surface and Volume Properties
  Accessible surface: 469.866  Positive charged surface: 299.262  Negative charged surface: 170.604  Volume: 262
  Hydrophobic surface: 397.555  Hydrophilic surface: 72.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules


MMs02440296
NCID-ZINC05103959