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NCID-ZINC05597210

 MMsINC code: MMs02478812
Type: Ionized
Formula: C26H33N5O+2
SMILES:   O=C(NCCC[NH+](C)C)c1[n+](n-2c(c1)/C(/c1c-2cccc1)=C\c1ccc(N(C
)C)cc1)C
InChI:   InChI=1/C26H31N5O/c1-28(2)16-8-15-27-26(32)25-18-24-22(17-19-11-13-20(14-12-19)29(3)4)21-9-6-7-10-23(21)31(24)30(25)5/h6-7,9-14,17-18H,8,15-16H2,1-5H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.584 g/mol  logS: -4.24233  SlogP: 1.71099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810552  Sterimol/B1: 2.78083  Sterimol/B2: 3.0301  Sterimol/B3: 4.89008
  Sterimol/B4: 13.2301  Sterimol/L: 18.4049 
 
 Surface and Volume Properties
  Accessible surface: 788.266  Positive charged surface: 625.617  Negative charged surface: 162.649  Volume: 453.375
  Hydrophobic surface: 666.737  Hydrophilic surface: 121.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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:


MMs02478811
NCID-ZINC05597210