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NCID-ZINC05758340

 MMsINC code: MMs02494633
Type: Neutral
Formula: C28H40N3O2+
SMILES:   OC1CC2=CCC3C4CCC(/C(=N/NC(=O)C[n+]5ccccc5)/C)C4(CCC3C2(CC1)C
)C
InChI:   InChI=1/C28H39N3O2/c1-19(29-30-26(33)18-31-15-5-4-6-16-31)23-9-10-24-22-8-7-20-17-21(32)11-13-27(20,2)25(22)12-14-28(23,24)3/h4-7,15-16,21-25,32H,8-14,17-18H2,1-3H3/p+1/b29-19-/t21-,22+,23-,24+,25+,27-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=406.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.647 g/mol  logS: -5.95334  SlogP: 4.6725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141885  Sterimol/B1: 2.49949  Sterimol/B2: 5.34563  Sterimol/B3: 6.33281
  Sterimol/B4: 6.64235  Sterimol/L: 16.8212 
 
 Surface and Volume Properties
  Accessible surface: 679.743  Positive charged surface: 494.253  Negative charged surface: 185.491  Volume: 450.75
  Hydrophobic surface: 536.202  Hydrophilic surface: 143.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.