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NCID-ZINC04934223

 MMsINC code: MMs02417034
Type: Ionized
Formula: C26H34N8O2+2
SMILES:   O=C(Nc1ccc(cc1)C#N)NCCC[NH+]1CC[NH+](CC1)CCCNC(=O)Nc1ccc(cc1
)C#N
InChI:   InChI=1/C26H32N8O2/c27-19-21-3-7-23(8-4-21)31-25(35)29-11-1-13-33-15-17-34(18-16-33)14-2-12-30-26(36)32-24-9-5-22(20-28)6-10-24/h3-10H,1-2,11-18H2,(H2,29,31,35)(H2,30,32,36)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.612 g/mol  logS: -4.26708  SlogP: -0.063232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623794  Sterimol/B1: 4.2004  Sterimol/B2: 4.30515  Sterimol/B3: 6.22398
  Sterimol/B4: 9.88348  Sterimol/L: 24.98 
 
 Surface and Volume Properties
  Accessible surface: 899.459  Positive charged surface: 623.619  Negative charged surface: 275.841  Volume: 495.25
  Hydrophobic surface: 570.011  Hydrophilic surface: 329.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02417033
NCID-ZINC04934223