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AURORAFEINCHEMIE-ZINC03999874

 MMsINC code: MMs00460279
Type: Neutral
Formula: C28H33N3O
SMILES:   OC1(C2CCN(C1)CC2)c1cc2c3CCCC4N(CCn(c34)c2cc1)Cc1ccccc1
InChI:   InChI=1/C28H33N3O/c32-28(19-29-13-11-21(28)12-14-29)22-9-10-25-24(17-22)23-7-4-8-26-27(23)31(25)16-15-30(26)18-20-5-2-1-3-6-20/h1-3,5-6,9-10,17,21,26,32H,4,7-8,11-16,18-19H2/t26-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.592 g/mol  logS: -4.54377  SlogP: 5.38747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637275  Sterimol/B1: 3.13615  Sterimol/B2: 3.41962  Sterimol/B3: 5.04307
  Sterimol/B4: 7.09186  Sterimol/L: 19.1775 
 
 Surface and Volume Properties
  Accessible surface: 686.258  Positive charged surface: 510.911  Negative charged surface: 171.389  Volume: 434
  Hydrophobic surface: 641.618  Hydrophilic surface: 44.64
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00460280
AURORAFEINCHEMIE-ZINC03999874