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IBS-ZINC02406038

 MMsINC code: MMs01853586
Type: Tautomer
Formula: C28H29N3O4
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C(=O)C1C(N(CCCN(C)C)C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C28H29N3O4/c1-30(2)16-7-17-31-25(22-10-6-15-29-18-22)24(27(33)28(31)34)26(32)21-11-13-23(14-12-21)35-19-20-8-4-3-5-9-20/h3-6,8-15,18,24-25H,7,16-17,19H2,1-2H3/t24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.557 g/mol  logS: -4.42074  SlogP: 3.9257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535069  Sterimol/B1: 3.31769  Sterimol/B2: 3.97119  Sterimol/B3: 4.96122
  Sterimol/B4: 7.49188  Sterimol/L: 21.3686 
 
 Surface and Volume Properties
  Accessible surface: 765.631  Positive charged surface: 515.017  Negative charged surface: 250.615  Volume: 456.75
  Hydrophobic surface: 640.762  Hydrophilic surface: 124.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs01853584
IBS-ZINC02406038