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IBS-ZINC00519296

 MMsINC code: MMs01744277
Type: Neutral
Formula: C16H21NO
SMILES:   O1CC2C(C(C1c1cccnc1)C(=CC2C)C)C
InChI:   InChI=1/C16H21NO/c1-10-7-11(2)15-12(3)14(10)9-18-16(15)13-5-4-6-17-8-13/h4-8,10,12,14-16H,9H2,1-3H3/t10-,12-,14-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.35 g/mol  logS: -2.32378  SlogP: 3.7129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222773  Sterimol/B1: 2.49903  Sterimol/B2: 2.89491  Sterimol/B3: 4.95708
  Sterimol/B4: 6.59374  Sterimol/L: 12.3565 
 
 Surface and Volume Properties
  Accessible surface: 445.398  Positive charged surface: 335.016  Negative charged surface: 110.382  Volume: 253.875
  Hydrophobic surface: 379.157  Hydrophilic surface: 66.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.