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NCID-ZINC05202404

 MMsINC code: MMs02447989
Type: Ionized
Formula: C28H41N2O+
SMILES:   O=C(NCC(C(C)C)(CC[NH+]1CCCCC1)c1c2c(ccc1)cccc2)CC=C(C)C
InChI:   InChI=1/C28H40N2O/c1-22(2)15-16-27(31)29-21-28(23(3)4,17-20-30-18-8-5-9-19-30)26-14-10-12-24-11-6-7-13-25(24)26/h6-7,10-15,23H,5,8-9,16-21H2,1-4H3,(H,29,31)/p+1/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.649 g/mol  logS: -6.75895  SlogP: 4.665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16959  Sterimol/B1: 2.53279  Sterimol/B2: 4.85191  Sterimol/B3: 5.90579
  Sterimol/B4: 9.61752  Sterimol/L: 17.1288 
 
 Surface and Volume Properties
  Accessible surface: 703.262  Positive charged surface: 522.589  Negative charged surface: 179.015  Volume: 471.5
  Hydrophobic surface: 613.238  Hydrophilic surface: 90.024
 
 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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02447988
NCID-ZINC05202404