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NCID-ZINC01672170

 MMsINC code: MMs02308260
Type: Neutral
Formula: C27H30N2O3
SMILES:   O1CCN(CC1)C(C(N1CCOCC1)C(=O)c1ccccc1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C27H30N2O3/c30-27(22-8-2-1-3-9-22)26(29-15-19-32-20-16-29)25(28-13-17-31-18-14-28)24-12-6-10-21-7-4-5-11-23(21)24/h1-12,25-26H,13-20H2/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=227.963 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: 0.489365  Sterimol/B1: 2.52109  Sterimol/B2: 5.02948  Sterimol/B3: 6.8831
  Sterimol/B4: 9.86494  Sterimol/L: 13.0821 
 
 Surface and Volume Properties
  Accessible surface: 634.969  Positive charged surface: 443.871  Negative charged surface: 185.972  Volume: 422.625
  Hydrophobic surface: 597.534  Hydrophilic surface: 37.435
 
 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


MMs02308261
NCID-ZINC01672170