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CHEMDIV-ZINC04910509

 MMsINC code: MMs00964370
Type: Neutral
Formula: C26H29N3O
SMILES:   O=C(NCCC=1CCCCC=1)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC
InChI:   InChI=1/C26H29N3O/c1-2-19-12-14-21(15-13-19)28-25-18-23(22-10-6-7-11-24(22)29-25)26(30)27-17-16-20-8-4-3-5-9-20/h6-8,10-15,18H,2-5,9,16-17H2,1H3,(H,27,30)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.538 g/mol  logS: -7.00762  SlogP: 6.16107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273052  Sterimol/B1: 2.49199  Sterimol/B2: 2.54007  Sterimol/B3: 4.52585
  Sterimol/B4: 9.56375  Sterimol/L: 22.4439 
 
 Surface and Volume Properties
  Accessible surface: 732.293  Positive charged surface: 491.933  Negative charged surface: 235.113  Volume: 414.125
  Hydrophobic surface: 625.956  Hydrophilic surface: 106.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.