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NCID-ZINC05202496

 MMsINC code: MMs02448058
Type: Ionized
Formula: C27H43N3O+2
SMILES:   O=C(NCC(CCC)(CC[NH+]1CCCC1)c1c2c(ccc1)cccc2)C[NH+](CC)CC
InChI:   InChI=1/C27H41N3O/c1-4-16-27(17-20-30-18-9-10-19-30,22-28-26(31)21-29(5-2)6-3)25-15-11-13-23-12-7-8-14-24(23)25/h7-8,11-15H,4-6,9-10,16-22H2,1-3H3,(H,28,31)/p+2/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.661 g/mol  logS: -5.7327  SlogP: 1.9874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147183  Sterimol/B1: 2.46162  Sterimol/B2: 4.2979  Sterimol/B3: 6.1455
  Sterimol/B4: 11.5718  Sterimol/L: 18.3928 
 
 Surface and Volume Properties
  Accessible surface: 792.562  Positive charged surface: 580.893  Negative charged surface: 205.729  Volume: 476.75
  Hydrophobic surface: 664.479  Hydrophilic surface: 128.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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: 1
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Parent related molecule:


MMs02448057
NCID-ZINC05202496