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NCID-ZINC01712578

 MMsINC code: MMs02339286
Type: Neutral
Formula: C20H25NO3
SMILES:   O(C)c1ccccc1C(N1CCCC1)C(O)c1ccccc1OC
InChI:   InChI=1/C20H25NO3/c1-23-17-11-5-3-9-15(17)19(21-13-7-8-14-21)20(22)16-10-4-6-12-18(16)24-2/h3-6,9-12,19-20,22H,7-8,13-14H2,1-2H3/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.424 g/mol  logS: -3.47483  SlogP: 3.7653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228122  Sterimol/B1: 2.29203  Sterimol/B2: 5.04535  Sterimol/B3: 5.85135
  Sterimol/B4: 6.77467  Sterimol/L: 13.0011 
 
 Surface and Volume Properties
  Accessible surface: 525.099  Positive charged surface: 412.852  Negative charged surface: 112.247  Volume: 331.75
  Hydrophobic surface: 497.729  Hydrophilic surface: 27.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02339287
NCID-ZINC01712578