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PUBCHEM-ZINC01088591

 MMsINC code: MMs02767308
Type: Neutral
Formula: C26H26N4
SMILES:   [nH]1c2c(nc1C(C(C)c1[nH]c3c(n1)cccc3)Cc1cc(cc(c1)C)C)cccc2
InChI:   InChI=1/C26H26N4/c1-16-12-17(2)14-19(13-16)15-20(26-29-23-10-6-7-11-24(23)30-26)18(3)25-27-21-8-4-5-9-22(21)28-25/h4-14,18,20H,15H2,1-3H3,(H,27,28)(H,29,30)/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.522 g/mol  logS: -6.60586  SlogP: 6.18601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116939  Sterimol/B1: 3.27201  Sterimol/B2: 4.23036  Sterimol/B3: 5.14233
  Sterimol/B4: 8.28587  Sterimol/L: 17.2325 
 
 Surface and Volume Properties
  Accessible surface: 693.676  Positive charged surface: 406.69  Negative charged surface: 286.986  Volume: 403
  Hydrophobic surface: 621.445  Hydrophilic surface: 72.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.