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NCID-ZINC01577621

 MMsINC code: MMs02235857
Type: Neutral
Formula: C21H25NO2
SMILES:   O1C(C(OC12CCN(CC2)CC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H25NO2/c1-2-22-15-13-21(14-16-22)23-19(17-9-5-3-6-10-17)20(24-21)18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3/t19-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -4.3939  SlogP: 4.5188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142868  Sterimol/B1: 3.3749  Sterimol/B2: 4.09176  Sterimol/B3: 4.54596
  Sterimol/B4: 4.62814  Sterimol/L: 15.964 
 
 Surface and Volume Properties
  Accessible surface: 562.855  Positive charged surface: 399.412  Negative charged surface: 163.443  Volume: 334.5
  Hydrophobic surface: 525.779  Hydrophilic surface: 37.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02235858
NCID-ZINC01577621