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NCID-ZINC05432479

 MMsINC code: MMs02461392
Type: Neutral
Formula: C33H34N5+
SMILES:   [NH+](CCCNc1c2c(nc3c1cccc3)cccc2)(CCCNc1c2c(nc3c1cccc3)cccc2
)C
InChI:   InChI=1/C33H33N5/c1-38(22-10-20-34-32-24-12-2-6-16-28(24)36-29-17-7-3-13-25(29)32)23-11-21-35-33-26-14-4-8-18-30(26)37-31-19-9-5-15-27(31)33/h2-9,12-19H,10-11,20-23H2,1H3,(H,34,36)(H,35,37)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.67 g/mol  logS: -7.91962  SlogP: 5.9083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194904  Sterimol/B1: 2.12347  Sterimol/B2: 3.37302  Sterimol/B3: 4.60847
  Sterimol/B4: 9.04813  Sterimol/L: 23.2711 
 
 Surface and Volume Properties
  Accessible surface: 887.721  Positive charged surface: 573.937  Negative charged surface: 294.041  Volume: 523.125
  Hydrophobic surface: 761.503  Hydrophilic surface: 126.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02461393
NCID-ZINC05432479