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NCID-ZINC01671571

 MMsINC code: MMs02307601
Type: Neutral
Formula: C27H30N2O3
SMILES:   O1CCN(CC1)C(C(N1CCOCC1)C(=O)c1cc2c(cc1)cccc2)c1ccccc1
InChI:   InChI=1/C27H30N2O3/c30-27(24-11-10-21-6-4-5-9-23(21)20-24)26(29-14-18-32-19-15-29)25(22-7-2-1-3-8-22)28-12-16-31-17-13-28/h1-11,20,25-26H,12-19H2/t25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.548 g/mol  logS: -5.71431  SlogP: 3.8923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151082  Sterimol/B1: 2.76636  Sterimol/B2: 3.44832  Sterimol/B3: 5.18496
  Sterimol/B4: 9.13616  Sterimol/L: 15.7298 
 
 Surface and Volume Properties
  Accessible surface: 649.674  Positive charged surface: 476.749  Negative charged surface: 168.01  Volume: 425.875
  Hydrophobic surface: 611.532  Hydrophilic surface: 38.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs02307602
NCID-ZINC01671571