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NCID-ZINC05464810

 MMsINC code: MMs02464838
Type: Neutral
Formula: C28H32N2O2
SMILES:   O1CCN(CC1)C(C(N1CCCc2c1cccc2)c1ccccc1)C(O)c1ccccc1
InChI:   InChI=1/C28H32N2O2/c31-28(24-13-5-2-6-14-24)27(29-18-20-32-21-19-29)26(23-11-3-1-4-12-23)30-17-9-15-22-10-7-8-16-25(22)30/h1-8,10-14,16,26-28,31H,9,15,17-21H2/t26-,27+,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=301.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -5.22056  SlogP: 4.80587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.376943  Sterimol/B1: 2.47122  Sterimol/B2: 4.44052  Sterimol/B3: 5.39282
  Sterimol/B4: 10.8343  Sterimol/L: 13.645 
 
 Surface and Volume Properties
  Accessible surface: 629.134  Positive charged surface: 408.803  Negative charged surface: 220.331  Volume: 429.75
  Hydrophobic surface: 596.721  Hydrophilic surface: 32.413
 
 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: 0
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Ions/Tautomers related molecules


MMs02464839
NCID-ZINC05464810