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IFLAB-ZINC04188976

 MMsINC code: MMs02026586
Type: Neutral
Formula: C23H32N2O5
SMILES:   O(C)c1ccccc1N1CCN(CC1)CC(O)COCCOc1cc(OC)ccc1
InChI:   InChI=1/C23H32N2O5/c1-27-20-6-5-7-21(16-20)30-15-14-29-18-19(26)17-24-10-12-25(13-11-24)22-8-3-4-9-23(22)28-2/h3-9,16,19,26H,10-15,17-18H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.518 g/mol  logS: -3.2446  SlogP: 2.2823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466987  Sterimol/B1: 2.46746  Sterimol/B2: 4.41057  Sterimol/B3: 5.28123
  Sterimol/B4: 9.24788  Sterimol/L: 21.471 
 
 Surface and Volume Properties
  Accessible surface: 776.048  Positive charged surface: 611.49  Negative charged surface: 164.557  Volume: 416.5
  Hydrophobic surface: 697.8  Hydrophilic surface: 78.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02026587
IFLAB-ZINC04188976