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ASINEX-ZINC00724102

 MMsINC code: MMs00153527
Type: Tautomer
Formula: C25H25N3O3
SMILES:   O=C1/C(=C(/O)\c2ccc(cc2)C)/C(N(CCCn2ccnc2)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C25H25N3O3/c1-17-4-8-19(9-5-17)22-21(23(29)20-10-6-18(2)7-11-20)24(30)25(31)28(22)14-3-13-27-15-12-26-16-27/h4-12,15-16,22,29H,3,13-14H2,1-2H3/b23-21-/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=92.6803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -5.30478  SlogP: 4.37384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.253785  Sterimol/B1: 2.29528  Sterimol/B2: 2.31779  Sterimol/B3: 8.8056
  Sterimol/B4: 9.0294  Sterimol/L: 16.5645 
 
 Surface and Volume Properties
  Accessible surface: 688.787  Positive charged surface: 452.115  Negative charged surface: 236.672  Volume: 406.5
  Hydrophobic surface: 537.674  Hydrophilic surface: 151.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Parent related molecule:


MMs00153524
ASINEX-ZINC00724102