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AURORAFEINCHEMIE-ZINC04081979

 MMsINC code: MMs00467127
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(C)c1ccccc1C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)CCC
InChI:   InChI=1/C24H25N3O3/c1-3-12-26-14-21(28)27-19(24(26)29)13-17-15-8-4-6-10-18(15)25-22(17)23(27)16-9-5-7-11-20(16)30-2/h4-11,19,23,25H,3,12-14H2,1-2H3/t19-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.61439  SlogP: 3.36687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131542  Sterimol/B1: 3.28835  Sterimol/B2: 3.7415  Sterimol/B3: 5.19843
  Sterimol/B4: 8.86676  Sterimol/L: 17.0015 
 
 Surface and Volume Properties
  Accessible surface: 656.622  Positive charged surface: 443.46  Negative charged surface: 208.778  Volume: 389.625
  Hydrophobic surface: 558.608  Hydrophilic surface: 98.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.