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AURORAFEINCHEMIE-ZINC02147870

 MMsINC code: MMs00451595
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)CC(O)Cn3c4c(c5c3cccc5)cccc4)C2)=CC=C1
InChI:   InChI=1/C26H27N3O2/c30-20(17-28-24-8-3-1-6-21(24)22-7-2-4-9-25(22)28)16-27-13-18-12-19(15-27)23-10-5-11-26(31)29(23)14-18/h1-11,18-20,30H,12-17H2/t18-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -4.73569  SlogP: 3.6558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140355  Sterimol/B1: 3.18398  Sterimol/B2: 3.54441  Sterimol/B3: 5.26214
  Sterimol/B4: 8.55827  Sterimol/L: 14.6915 
 
 Surface and Volume Properties
  Accessible surface: 659.24  Positive charged surface: 417.377  Negative charged surface: 230.519  Volume: 406.75
  Hydrophobic surface: 609.511  Hydrophilic surface: 49.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00451596
AURORAFEINCHEMIE-ZINC02147870