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IBS-ZINC04820233

 MMsINC code: MMs01898769
Type: Neutral
Formula: C23H24N2O5
SMILES:   O1C(CN(CC1C)C(=O)c1ccc2c(c1NCCO)C(=O)c1c(cccc1)C2=O)C
InChI:   InChI=1/C23H24N2O5/c1-13-11-25(12-14(2)30-13)23(29)18-8-7-17-19(20(18)24-9-10-26)22(28)16-6-4-3-5-15(16)21(17)27/h3-8,13-14,24,26H,9-12H2,1-2H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -4.46496  SlogP: 2.1156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104625  Sterimol/B1: 2.46068  Sterimol/B2: 5.23886  Sterimol/B3: 5.31609
  Sterimol/B4: 6.27059  Sterimol/L: 16.5518 
 
 Surface and Volume Properties
  Accessible surface: 632.281  Positive charged surface: 434.448  Negative charged surface: 197.833  Volume: 380.125
  Hydrophobic surface: 460.331  Hydrophilic surface: 171.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.