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NCID-ZINC01683594

 MMsINC code: MMs02317239
Type: Ionized
Formula: C28H44NO+
SMILES:   OC(C[NH+](CCCC(C)C)CCCC(C)C)c1c2c(c3CCCCc3c1)cccc2
InChI:   InChI=1/C28H43NO/c1-21(2)11-9-17-29(18-10-12-22(3)4)20-28(30)27-19-23-13-5-6-14-24(23)25-15-7-8-16-26(25)27/h7-8,15-16,19,21-22,28,30H,5-6,9-14,17-18,20H2,1-4H3/p+1/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.666 g/mol  logS: -8.9328  SlogP: 5.60474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564122  Sterimol/B1: 2.55175  Sterimol/B2: 2.78563  Sterimol/B3: 4.77229
  Sterimol/B4: 11.5941  Sterimol/L: 17.6557 
 
 Surface and Volume Properties
  Accessible surface: 802.476  Positive charged surface: 599.184  Negative charged surface: 194.209  Volume: 471.875
  Hydrophobic surface: 681.573  Hydrophilic surface: 120.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02317238
NCID-ZINC01683594