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IBS-ZINC02108653

 MMsINC code: MMs01787028
Type: Neutral
Formula: C24H25N3O4
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(CC(O)c2ccccc2)C1=O)C
InChI:   InChI=1/C24H25N3O4/c1-24-22-17(18-12-16(31-2)8-9-19(18)25-22)10-11-27(24)21(29)14-26(23(24)30)13-20(28)15-6-4-3-5-7-15/h3-9,12,20,25,28H,10-11,13-14H2,1-2H3/t20-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.21008  SlogP: 2.75917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910218  Sterimol/B1: 2.26385  Sterimol/B2: 3.44429  Sterimol/B3: 5.97231
  Sterimol/B4: 8.1511  Sterimol/L: 18.5002 
 
 Surface and Volume Properties
  Accessible surface: 666.28  Positive charged surface: 434.356  Negative charged surface: 226.247  Volume: 394.375
  Hydrophobic surface: 545.578  Hydrophilic surface: 120.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.