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NCID-ZINC05432478

 MMsINC code: MMs02461389
Type: Neutral
Formula: C32H33N5+2
SMILES:   [nH+]1c2c(cccc2)c(NCCC[NH2+]CCCNc2c3c(nc4c2cccc4)cccc3)c2c1c
ccc2
InChI:   InChI=1/C32H31N5/c1-5-15-27-23(11-1)31(24-12-2-6-16-28(24)36-27)34-21-9-19-33-20-10-22-35-32-25-13-3-7-17-29(25)37-30-18-8-4-14-26(30)32/h1-8,11-18,33H,9-10,19-22H2,(H,34,36)(H,35,37)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.651 g/mol  logS: -7.76428  SlogP: 5.3761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113954  Sterimol/B1: 2.45921  Sterimol/B2: 2.86227  Sterimol/B3: 2.91723
  Sterimol/B4: 9.79473  Sterimol/L: 22.9559 
 
 Surface and Volume Properties
  Accessible surface: 855.375  Positive charged surface: 555.414  Negative charged surface: 280.734  Volume: 501.125
  Hydrophobic surface: 728.403  Hydrophilic surface: 126.972
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02461391
NCID-ZINC05432478


MMs02461390
NCID-ZINC05432478