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ENAMINE-ZINC06786138

 MMsINC code: MMs01696472
Type: Neutral
Formula: C26H27N3O
SMILES:   O=C(NCC(c1ccc(N(C)C)cc1)c1c2c([nH]c1)cccc2)c1ccccc1C
InChI:   InChI=1/C26H27N3O/c1-18-8-4-5-9-21(18)26(30)28-16-23(19-12-14-20(15-13-19)29(2)3)24-17-27-25-11-7-6-10-22(24)25/h4-15,17,23,27H,16H2,1-3H3,(H,28,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.522 g/mol  logS: -5.69407  SlogP: 5.10422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958816  Sterimol/B1: 2.20923  Sterimol/B2: 4.02606  Sterimol/B3: 4.42592
  Sterimol/B4: 11.4894  Sterimol/L: 18.6794 
 
 Surface and Volume Properties
  Accessible surface: 699.357  Positive charged surface: 453.604  Negative charged surface: 243.705  Volume: 408.125
  Hydrophobic surface: 633.751  Hydrophilic surface: 65.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.