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IFLAB-ZINC00937920

 MMsINC code: MMs01980763
Type: Neutral
Formula: C24H25N3O3
SMILES:   O=C1N(C(=O)CC1\C=C/1\N(c2c(cccc2)C\1(C)C)C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C24H25N3O3/c1-15(28)25-17-9-11-18(12-10-17)27-22(29)14-16(23(27)30)13-21-24(2,3)19-7-5-6-8-20(19)26(21)4/h5-13,16H,14H2,1-4H3,(H,25,28)/b21-13+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.74551  SlogP: 3.836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889049  Sterimol/B1: 2.53874  Sterimol/B2: 3.4698  Sterimol/B3: 5.5494
  Sterimol/B4: 6.11735  Sterimol/L: 20.3507 
 
 Surface and Volume Properties
  Accessible surface: 681.265  Positive charged surface: 422.452  Negative charged surface: 258.813  Volume: 393.75
  Hydrophobic surface: 536.314  Hydrophilic surface: 144.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.