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IFLAB-ZINC01889555

 MMsINC code: MMs01987444
Type: Neutral
Formula: C24H30N2O5
SMILES:   O(CC(O)CNCCO)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C24H30N2O5/c1-4-30-24(29)23-17(3)26(18-7-5-16(2)6-8-18)22-10-9-20(13-21(22)23)31-15-19(28)14-25-11-12-27/h5-10,13,19,25,27-28H,4,11-12,14-15H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -4.30114  SlogP: 2.74564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345826  Sterimol/B1: 2.34578  Sterimol/B2: 2.54343  Sterimol/B3: 4.90933
  Sterimol/B4: 13.5997  Sterimol/L: 20.4249 
 
 Surface and Volume Properties
  Accessible surface: 790.136  Positive charged surface: 539.945  Negative charged surface: 245.51  Volume: 422.25
  Hydrophobic surface: 612.077  Hydrophilic surface: 178.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01987445
IFLAB-ZINC01889555