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PUBCHEM-ZINC05138589

 MMsINC code: MMs03210591
Type: Neutral
Formula: C23H26N2O3
SMILES:   O(C)c1cc2C=3C(Nc2cc1)C(=C1C(=CN(C=C1)CCCCC(O)=O)C=3C)C
InChI:   InChI=1/C23H26N2O3/c1-14-19-13-25(10-5-4-6-21(26)27)11-9-17(19)15(2)23-22(14)18-12-16(28-3)7-8-20(18)24-23/h7-9,11-13,23-24H,4-6,10H2,1-3H3,(H,26,27)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -3.76389  SlogP: 4.561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252526  Sterimol/B1: 2.04091  Sterimol/B2: 2.79239  Sterimol/B3: 3.62131
  Sterimol/B4: 9.07517  Sterimol/L: 20.9083 
 
 Surface and Volume Properties
  Accessible surface: 667.553  Positive charged surface: 458.895  Negative charged surface: 201.921  Volume: 378
  Hydrophobic surface: 530.702  Hydrophilic surface: 136.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03210592
PUBCHEM-ZINC05138589