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PUBCHEM-ZINC06869465

 MMsINC code: MMs03883533
Type: Tautomer
Formula: C23H27N3O4
SMILES:   Oc1ccc(cc1)C\1N(CCCN(CC)CC)C(=O)C(=O)/C/1=C(\O)/c1ccncc1
InChI:   InChI=1/C23H27N3O4/c1-3-25(4-2)14-5-15-26-20(16-6-8-18(27)9-7-16)19(22(29)23(26)30)21(28)17-10-12-24-13-11-17/h6-13,20,27-28H,3-5,14-15H2,1-2H3/b21-19+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -2.99659  SlogP: 3.0363  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100326  Sterimol/B1: 2.43337  Sterimol/B2: 3.6235  Sterimol/B3: 4.62908
  Sterimol/B4: 10.3392  Sterimol/L: 16.8664 
 
 Surface and Volume Properties
  Accessible surface: 704.12  Positive charged surface: 494.617  Negative charged surface: 209.502  Volume: 402.5
  Hydrophobic surface: 499.301  Hydrophilic surface: 204.819
 
 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: 1
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Parent related molecule:


MMs03883530
PUBCHEM-ZINC06869465