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NCID-ZINC04428709

 MMsINC code: MMs02386973
Type: Ionized
Formula: C30H50N6+2
SMILES:   [NH+](CCCC(Nc1c2c(ncc1)c1nccc(NC(CCC[NH+](CC)CC)C)c1cc2)C)(C
C)CC
InChI:   InChI=1/C30H48N6/c1-7-35(8-2)21-11-13-23(5)33-27-17-19-31-29-25(27)15-16-26-28(18-20-32-30(26)29)34-24(6)14-12-22-36(9-3)10-4/h15-20,23-24H,7-14,21-22H2,1-6H3,(H,31,33)(H,32,34)/p+2/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.772 g/mol  logS: -4.67222  SlogP: 3.7936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127345  Sterimol/B1: 3.10545  Sterimol/B2: 3.80474  Sterimol/B3: 7.22595
  Sterimol/B4: 9.82819  Sterimol/L: 22.4272 
 
 Surface and Volume Properties
  Accessible surface: 936.038  Positive charged surface: 733.893  Negative charged surface: 193.663  Volume: 556.125
  Hydrophobic surface: 729.741  Hydrophilic surface: 206.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02386971
NCID-ZINC04428709