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PUBCHEM-ZINC05764661

 MMsINC code: MMs03378190
Type: Neutral
Formula: C25H34N4+2
SMILES:   [N+](Cc1[nH]c2c(cc(cc2)Cc2cc3cc([nH]c3cc2)C[N+](C)(C)C)c1)(C
)(C)C
InChI:   InChI=1/C25H34N4/c1-28(2,3)16-22-14-20-12-18(7-9-24(20)26-22)11-19-8-10-25-21(13-19)15-23(27-25)17-29(4,5)6/h7-10,12-15,26-27H,11,16-17H2,1-6H3/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.575 g/mol  logS: -3.86904  SlogP: 5.18517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571509  Sterimol/B1: 3.06139  Sterimol/B2: 4.52127  Sterimol/B3: 4.80469
  Sterimol/B4: 6.10539  Sterimol/L: 19.5754 
 
 Surface and Volume Properties
  Accessible surface: 717.265  Positive charged surface: 572.809  Negative charged surface: 133.669  Volume: 417.875
  Hydrophobic surface: 567.794  Hydrophilic surface: 149.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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: 1
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Ions/Tautomers related molecules: no related molecules available.