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PUBCHEM-ZINC03875107

 MMsINC code: MMs03082787
Type: Neutral
Formula: C27H24N3O3+
SMILES:   OC1(c2c(-[n+]3c1c1[nH]c4c(c1cc3)cccc4)cccc2)c1cc(ccc1O)C(O)C
NC
InChI:   InChI=1/C27H23N3O3/c1-28-15-24(32)16-10-11-23(31)20(14-16)27(33)19-7-3-5-9-22(19)30-13-12-18-17-6-2-4-8-21(17)29-25(18)26(27)30/h2-14,24,28,31-33H,15H2,1H3/p+1/t24-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.507 g/mol  logS: -4.94705  SlogP: 3.5608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898986  Sterimol/B1: 3.3354  Sterimol/B2: 5.55655  Sterimol/B3: 5.8507
  Sterimol/B4: 9.12167  Sterimol/L: 17.4223 
 
 Surface and Volume Properties
  Accessible surface: 699.04  Positive charged surface: 439.827  Negative charged surface: 246.299  Volume: 416.625
  Hydrophobic surface: 554.47  Hydrophilic surface: 144.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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.