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PUBCHEM-ZINC05140641

 MMsINC code: MMs03212366
Type: Neutral
Formula: C22H32N5+
SMILES:   [n+]1(c2cc(N(C)C)ccc2cc2c1cc(N(C)C)cc2)CCCNCCN
InChI:   InChI=1/C22H32N5/c1-25(2)19-8-6-17-14-18-7-9-20(26(3)4)16-22(18)27(21(17)15-19)13-5-11-24-12-10-23/h6-9,14-16,24H,5,10-13,23H2,1-4H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.533 g/mol  logS: -3.20461  SlogP: 2.6173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067783  Sterimol/B1: 3.32809  Sterimol/B2: 3.48468  Sterimol/B3: 5.40829
  Sterimol/B4: 10.3608  Sterimol/L: 16.4624 
 
 Surface and Volume Properties
  Accessible surface: 684.483  Positive charged surface: 561.509  Negative charged surface: 111.79  Volume: 394.125
  Hydrophobic surface: 581.341  Hydrophilic surface: 103.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs03212367
PUBCHEM-ZINC05140641