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PUBCHEM-ZINC03167993

 MMsINC code: MMs03004400
Type: Neutral
Formula: C27H30N4+2
SMILES:   [n+]1(c2c(n(CC)c1-c1cc3[n+](CC)c(n(c3cc1)-c1ccccc1)C)cccc2)C
C
InChI:   InChI=1/C27H30N4/c1-5-28-20(4)31(22-13-9-8-10-14-22)25-18-17-21(19-26(25)28)27-29(6-2)23-15-11-12-16-24(23)30(27)7-3/h8-19H,5-7H2,1-4H3/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.565 g/mol  logS: -7.23498  SlogP: 5.99452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101797  Sterimol/B1: 1.969  Sterimol/B2: 2.69715  Sterimol/B3: 6.41154
  Sterimol/B4: 9.11054  Sterimol/L: 17.9737 
 
 Surface and Volume Properties
  Accessible surface: 697.784  Positive charged surface: 460.835  Negative charged surface: 236.949  Volume: 435.25
  Hydrophobic surface: 581.412  Hydrophilic surface: 116.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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: no related molecules available.