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NCID-ZINC01706307

 MMsINC code: MMs02334692
Type: Ionized
Formula: C29H42NO+
SMILES:   OC(C([NH+](CCCC)CCCC)C)c1cc(c2c(c1)c1c(cc(cc1)C(C)C)cc2)C
InChI:   InChI=1/C29H41NO/c1-7-9-15-30(16-10-8-2)22(6)29(31)25-17-21(5)26-13-12-24-18-23(20(3)4)11-14-27(24)28(26)19-25/h11-14,17-20,22,29,31H,7-10,15-16H2,1-6H3/p+1/t22-,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.661 g/mol  logS: -9.17905  SlogP: 6.42732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403637  Sterimol/B1: 3.72605  Sterimol/B2: 3.82513  Sterimol/B3: 6.2112
  Sterimol/B4: 8.23007  Sterimol/L: 21.1042 
 
 Surface and Volume Properties
  Accessible surface: 811.906  Positive charged surface: 566.947  Negative charged surface: 225.482  Volume: 477.25
  Hydrophobic surface: 679.468  Hydrophilic surface: 132.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02334691
NCID-ZINC01706307