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NCID-ZINC01594823

 MMsINC code: MMs02249154
Type: Ionized
Formula: C26H35N2O3+
SMILES:   O1CCN(CC1)C(C([NH+]1CCOCC1)c1ccccc1)C(=O)c1c(cc(cc1C)C)C
InChI:   InChI=1/C26H34N2O3/c1-19-17-20(2)23(21(3)18-19)26(29)25(28-11-15-31-16-12-28)24(22-7-5-4-6-8-22)27-9-13-30-14-10-27/h4-8,17-18,24-25H,9-16H2,1-3H3/p+1/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.577 g/mol  logS: -5.2338  SlogP: 2.24726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22451  Sterimol/B1: 3.95467  Sterimol/B2: 4.82642  Sterimol/B3: 5.62862
  Sterimol/B4: 6.93481  Sterimol/L: 14.5888 
 
 Surface and Volume Properties
  Accessible surface: 637.987  Positive charged surface: 477.362  Negative charged surface: 160.625  Volume: 442.625
  Hydrophobic surface: 585.84  Hydrophilic surface: 52.147
 
 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: 1
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Parent related molecule:


MMs02249153
NCID-ZINC01594823