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NCID-ZINC01665779

 MMsINC code: MMs02301927
Type: Neutral
Formula: C19H23NO
SMILES:   OC(C(N1CCCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H23NO/c21-19(17-12-6-2-7-13-17)18(16-10-4-1-5-11-16)20-14-8-3-9-15-20/h1-2,4-7,10-13,18-19,21H,3,8-9,14-15H2/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.399 g/mol  logS: -3.57584  SlogP: 4.1382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132414  Sterimol/B1: 2.47877  Sterimol/B2: 3.23205  Sterimol/B3: 4.06419
  Sterimol/B4: 8.37866  Sterimol/L: 14.1487 
 
 Surface and Volume Properties
  Accessible surface: 514.957  Positive charged surface: 347.121  Negative charged surface: 167.836  Volume: 298.375
  Hydrophobic surface: 487.814  Hydrophilic surface: 27.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02301928
NCID-ZINC01665779