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ASINEX-ZINC00780822

 MMsINC code: MMs00160589
Type: Neutral
Formula: C25H23N3O3
SMILES:   O(C)c1ccc(cc1)C1N2N(C3C1C(=O)N(C3=O)c1c3c(ccc1)cccc3)CCC2
InChI:   InChI=1/C25H23N3O3/c1-31-18-12-10-17(11-13-18)22-21-23(27-15-5-14-26(22)27)25(30)28(24(21)29)20-9-4-7-16-6-2-3-8-19(16)20/h2-4,6-13,21-23H,5,14-15H2,1H3/t21-,22-,23+/m1/s1

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Potential Energy
Epot(MMFF94)=139.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -5.40304  SlogP: 3.4795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1409  Sterimol/B1: 2.05318  Sterimol/B2: 4.80519  Sterimol/B3: 4.86093
  Sterimol/B4: 8.26213  Sterimol/L: 17.6283 
 
 Surface and Volume Properties
  Accessible surface: 649.127  Positive charged surface: 405.919  Negative charged surface: 235.47  Volume: 390.125
  Hydrophobic surface: 572.018  Hydrophilic surface: 77.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.