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NIH-ZINC04004611

 MMsINC code: MMs02526770
Type: Tautomer
Formula: C28H29N3O4
SMILES:   O(CC)c1cc(C)c(cc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1ccc(N(C)
C)cc1
InChI:   InChI=1/C28H29N3O4/c1-5-35-22-12-13-23(18(2)15-22)26(32)24-25(20-8-10-21(11-9-20)30(3)4)31(28(34)27(24)33)17-19-7-6-14-29-16-19/h6-16,25,33H,5,17H2,1-4H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.557 g/mol  logS: -5.15128  SlogP: 4.99512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.221431  Sterimol/B1: 3.35964  Sterimol/B2: 3.62688  Sterimol/B3: 7.14286
  Sterimol/B4: 9.65274  Sterimol/L: 17.5447 
 
 Surface and Volume Properties
  Accessible surface: 729.462  Positive charged surface: 505.918  Negative charged surface: 223.545  Volume: 464.75
  Hydrophobic surface: 576.902  Hydrophilic surface: 152.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Parent related molecule:


MMs02526769
NIH-ZINC04004611