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PUBCHEM-ZINC06294137

 MMsINC code: MMs03661823
Type: Tautomer
Formula: C24H30N2O3
SMILES:   Oc1cc(ccc1)C1C2C(=NC(=C)C1C(=O)N1CCCCC1)CC(CC2=O)(C)C
InChI:   InChI=1/C24H30N2O3/c1-15-20(23(29)26-10-5-4-6-11-26)21(16-8-7-9-17(27)12-16)22-18(25-15)13-24(2,3)14-19(22)28/h7-9,12,20-22,27H,1,4-6,10-11,13-14H2,2-3H3/t20-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -3.87919  SlogP: 4.0781  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178975  Sterimol/B1: 2.097  Sterimol/B2: 2.11198  Sterimol/B3: 6.59833
  Sterimol/B4: 9.14802  Sterimol/L: 15.0807 
 
 Surface and Volume Properties
  Accessible surface: 606.735  Positive charged surface: 419.522  Negative charged surface: 187.213  Volume: 390.5
  Hydrophobic surface: 443.989  Hydrophilic surface: 162.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03661821
PUBCHEM-ZINC06294137