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NCID-ZINC05202629

 MMsINC code: MMs02448171
Type: Ionized
Formula: C29H47N3O2+2
SMILES:   O1CC[NH+](CC1)CCCC(C(CC)C)(CNC(=O)C[NH+](CC)CC)c1c2c(ccc1)cc
cc2
InChI:   InChI=1/C29H45N3O2/c1-5-24(4)29(16-11-17-32-18-20-34-21-19-32,23-30-28(33)22-31(6-2)7-3)27-15-10-13-25-12-8-9-14-26(25)27/h8-10,12-15,24H,5-7,11,16-23H2,1-4H3,(H,30,33)/p+2/t24-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.714 g/mol  logS: -6.18879  SlogP: 1.8599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122687  Sterimol/B1: 2.30105  Sterimol/B2: 4.96041  Sterimol/B3: 5.58892
  Sterimol/B4: 11.8446  Sterimol/L: 19.6743 
 
 Surface and Volume Properties
  Accessible surface: 833.861  Positive charged surface: 628.584  Negative charged surface: 200.875  Volume: 519.5
  Hydrophobic surface: 689.965  Hydrophilic surface: 143.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs02448170
NCID-ZINC05202629