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NCID-ZINC05202585

 MMsINC code: MMs02448128
Type: Neutral
Formula: C28H45N3O
SMILES:   O=C(NCC(C(CC)C)(CCN(CC)CC)c1c2c(ccc1)cccc2)CN(CC)CC
InChI:   InChI=1/C28H45N3O/c1-7-23(6)28(19-20-30(8-2)9-3,22-29-27(32)21-31(10-4)11-5)26-18-14-16-24-15-12-13-17-25(24)26/h12-18,23H,7-11,19-22H2,1-6H3,(H,29,32)/t23-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=254.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.688 g/mol  logS: -6.39874  SlogP: 5.3136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275783  Sterimol/B1: 2.67358  Sterimol/B2: 5.71351  Sterimol/B3: 8.04889
  Sterimol/B4: 8.28329  Sterimol/L: 15.7785 
 
 Surface and Volume Properties
  Accessible surface: 767.811  Positive charged surface: 532.824  Negative charged surface: 227.892  Volume: 485.625
  Hydrophobic surface: 629.814  Hydrophilic surface: 137.997
 
 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


MMs02448129
NCID-ZINC05202585