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NIH-ZINC04039871

 MMsINC code: MMs02528485
Type: Tautomer
Formula: C24H29N3O6
SMILES:   O(C)c1ccc(cc1)C1N(CCN(C)C)C(=O)C(O)=C1C(=O)c1c(C)c([nH]c1C)C
(OC)=O
InChI:   InChI=1/C24H29N3O6/c1-13-17(14(2)25-19(13)24(31)33-6)21(28)18-20(15-7-9-16(32-5)10-8-15)27(12-11-26(3)4)23(30)22(18)29/h7-10,20,25,29H,11-12H2,1-6H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.511 g/mol  logS: -3.2626  SlogP: 2.66214  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142114  Sterimol/B1: 4.8924  Sterimol/B2: 5.27192  Sterimol/B3: 5.80088
  Sterimol/B4: 8.79424  Sterimol/L: 17.263 
 
 Surface and Volume Properties
  Accessible surface: 750.112  Positive charged surface: 553.839  Negative charged surface: 196.274  Volume: 433
  Hydrophobic surface: 572.576  Hydrophilic surface: 177.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Parent related molecule:


MMs02528484
NIH-ZINC04039871