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AURORAFEINCHEMIE-ZINC05638761

 MMsINC code: MMs00476347
Type: Neutral
Formula: C26H37N2O3+
SMILES:   OC1CC2C3C(CCC2(C)C1([n+]1ccccc1)/C(=N\O)/C)C1(C(CC(O)CC1)=CC
3)C
InChI:   InChI=1/C26H36N2O3/c1-17(27-31)26(28-13-5-4-6-14-28)23(30)16-22-20-8-7-18-15-19(29)9-11-24(18,2)21(20)10-12-25(22,26)3/h4-7,13-14,19-23,29-30H,8-12,15-16H2,1-3H3/p+1/b27-17+/t19-,20-,21-,22+,23+,24-,25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=319.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.593 g/mol  logS: -3.97471  SlogP: 4.1255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24256  Sterimol/B1: 1.969  Sterimol/B2: 3.63427  Sterimol/B3: 6.81884
  Sterimol/B4: 7.09371  Sterimol/L: 15.9316 
 
 Surface and Volume Properties
  Accessible surface: 605.69  Positive charged surface: 422.392  Negative charged surface: 183.298  Volume: 416.625
  Hydrophobic surface: 420.791  Hydrophilic surface: 184.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 8
 
 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


MMs00476348
AURORAFEINCHEMIE-ZINC05638761