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NCID-ZINC04994108

 MMsINC code: MMs02425423
Type: Neutral
Formula: C25H49N7+2
SMILES:   [NH+](CCCC)(CCCC)CCCNc1ncnc2n(cnc12)C(CCC[NH+](CC)CC)C
InChI:   InChI=1/C25H47N7/c1-6-10-16-31(17-11-7-2)19-13-15-26-24-23-25(28-20-27-24)32(21-29-23)22(5)14-12-18-30(8-3)9-4/h20-22H,6-19H2,1-5H3,(H,26,27,28)/p+2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.716 g/mol  logS: -4.89601  SlogP: 2.4748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314945  Sterimol/B1: 2.40769  Sterimol/B2: 4.46414  Sterimol/B3: 4.5843
  Sterimol/B4: 9.85205  Sterimol/L: 26.5925 
 
 Surface and Volume Properties
  Accessible surface: 904.879  Positive charged surface: 747.204  Negative charged surface: 157.675  Volume: 506.75
  Hydrophobic surface: 658.122  Hydrophilic surface: 246.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs02425424
NCID-ZINC04994108