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NCID-ZINC04365938

 MMsINC code: MMs02384160
Type: Neutral
Formula: C27H35N3+2
SMILES:   [N+](C)(C)(C)c1ccc(cc1)C(c1cc(C)c(N(C)C)cc1)=C1C=CC(=[N+](C)
C)C=C1
InChI:   InChI=1/C27H35N3/c1-20-19-23(13-18-26(20)29(4)5)27(21-9-14-24(15-10-21)28(2)3)22-11-16-25(17-12-22)30(6,7)8/h9-19H,1-8H3/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.598 g/mol  logS: -5.30592  SlogP: 4.71601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103342  Sterimol/B1: 2.21339  Sterimol/B2: 5.26505  Sterimol/B3: 5.80509
  Sterimol/B4: 11.0442  Sterimol/L: 15.9441 
 
 Surface and Volume Properties
  Accessible surface: 731.389  Positive charged surface: 605.242  Negative charged surface: 122.451  Volume: 442.125
  Hydrophobic surface: 673.588  Hydrophilic surface: 57.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.