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PUBCHEM-ZINC05939957

 MMsINC code: MMs03453741
Type: Neutral
Formula: C27H22N2
SMILES:   n1(c2c(c3c1cccc3)cccc2)C1C2C3N(C(C1)c1c2cccc1)C=CC=C3
InChI:   InChI=1/C27H22N2/c1-2-12-21-20(11-1)25-17-26(27(21)24-15-7-8-16-28(24)25)29-22-13-5-3-9-18(22)19-10-4-6-14-23(19)29/h1-16,24-27H,17H2/t24-,25+,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=350.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.487 g/mol  logS: -6.41753  SlogP: 6.5229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191497  Sterimol/B1: 2.80386  Sterimol/B2: 3.67819  Sterimol/B3: 5.28983
  Sterimol/B4: 9.00261  Sterimol/L: 14.5302 
 
 Surface and Volume Properties
  Accessible surface: 570.05  Positive charged surface: 326.908  Negative charged surface: 237.644  Volume: 367.375
  Hydrophobic surface: 563.203  Hydrophilic surface: 6.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.