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NCID-ZINC01611789

 MMsINC code: MMs02262336
Type: Neutral
Formula: C18H23NO2
SMILES:   O(C)c1ccc2c(C34C(C(N(CC3)C)C2)=CCCC4)c1O
InChI:   InChI=1/C18H23NO2/c1-19-10-9-18-8-4-3-5-13(18)14(19)11-12-6-7-15(21-2)17(20)16(12)18/h5-7,14,20H,3-4,8-11H2,1-2H3/t14-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -3.17989  SlogP: 3.00907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228088  Sterimol/B1: 1.969  Sterimol/B2: 3.39534  Sterimol/B3: 4.56381
  Sterimol/B4: 8.7339  Sterimol/L: 12.8009 
 
 Surface and Volume Properties
  Accessible surface: 479.554  Positive charged surface: 390.844  Negative charged surface: 88.7102  Volume: 284.5
  Hydrophobic surface: 429.186  Hydrophilic surface: 50.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02262337
NCID-ZINC01611789