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PUBCHEM-ZINC06583652

 MMsINC code: MMs03808891
Type: Neutral
Formula: C23H33N5
SMILES:   n1c2c(cccc2)c(NCCCN(CCCCN)CCCN)c2c1cccc2
InChI:   InChI=1/C23H33N5/c24-13-5-6-16-28(17-7-14-25)18-8-15-26-23-19-9-1-3-11-21(19)27-22-12-4-2-10-20(22)23/h1-4,9-12H,5-8,13-18,24-25H2,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.552 g/mol  logS: -3.70425  SlogP: 3.5797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103114  Sterimol/B1: 2.60996  Sterimol/B2: 3.78736  Sterimol/B3: 6.24684
  Sterimol/B4: 9.33664  Sterimol/L: 17.1063 
 
 Surface and Volume Properties
  Accessible surface: 737.134  Positive charged surface: 540.376  Negative charged surface: 188.157  Volume: 403.5
  Hydrophobic surface: 558.646  Hydrophilic surface: 178.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03808892
PUBCHEM-ZINC06583652