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NCID-ZINC01615565

 MMsINC code: MMs02265192
Type: Neutral
Formula: C23H32N6+2
SMILES:   [NH2+](C(C#N)c1ccc(N(C)C)cc1)CCC[NH2+]C(C#N)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N6/c1-28(2)20-10-6-18(7-11-20)22(16-24)26-14-5-15-27-23(17-25)19-8-12-21(13-9-19)29(3)4/h6-13,22-23,26-27H,5,14-15H2,1-4H3/p+2/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.551 g/mol  logS: -3.42277  SlogP: 1.35607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436007  Sterimol/B1: 3.14721  Sterimol/B2: 3.27004  Sterimol/B3: 5.94557
  Sterimol/B4: 6.97435  Sterimol/L: 22.7072 
 
 Surface and Volume Properties
  Accessible surface: 775.374  Positive charged surface: 576.024  Negative charged surface: 199.35  Volume: 424.375
  Hydrophobic surface: 600.262  Hydrophilic surface: 175.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules


MMs02265193
NCID-ZINC01615565