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ENAMINE-ZINC03355545

 MMsINC code: MMs01392454
Type: Neutral
Formula: C26H23N3O2
SMILES:   O=C1N(N=C(c2c1cccc2)C(=O)NC1CCCc2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C26H23N3O2/c30-25(27-23-16-8-12-19-11-4-5-13-20(19)23)24-21-14-6-7-15-22(21)26(31)29(28-24)17-18-9-2-1-3-10-18/h1-7,9-11,13-15,23H,8,12,16-17H2,(H,27,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -6.69469  SlogP: 4.60237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986415  Sterimol/B1: 2.47915  Sterimol/B2: 2.9793  Sterimol/B3: 4.7924
  Sterimol/B4: 10.5932  Sterimol/L: 16.4174 
 
 Surface and Volume Properties
  Accessible surface: 681.419  Positive charged surface: 407.687  Negative charged surface: 273.732  Volume: 397.5
  Hydrophobic surface: 616.703  Hydrophilic surface: 64.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.