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NCID-ZINC05700900

 MMsINC code: MMs02486912
Type: Ionized
Formula: C29H39N2O3+
SMILES:   O1CCN(CC1)C(C([NH+]1CCOCC1)c1ccccc1)C(=O)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C29H38N2O3/c32-29(26-13-11-24(12-14-26)23-7-3-1-4-8-23)28(31-17-21-34-22-18-31)27(25-9-5-2-6-10-25)30-15-19-33-20-16-30/h2,5-6,9-14,23,27-28H,1,3-4,7-8,15-22H2/p+1/t27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.642 g/mol  logS: -6.76002  SlogP: 3.3697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116321  Sterimol/B1: 2.39203  Sterimol/B2: 3.55427  Sterimol/B3: 5.62286
  Sterimol/B4: 10.9057  Sterimol/L: 18.2028 
 
 Surface and Volume Properties
  Accessible surface: 754.162  Positive charged surface: 599.027  Negative charged surface: 155.135  Volume: 480.375
  Hydrophobic surface: 703.191  Hydrophilic surface: 50.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs02486911
NCID-ZINC05700900