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IBS-ZINC04956616

 MMsINC code: MMs01909436
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(Cc1ccc(cc1)C)c1ccc(cc1)C(c1c([nH]nc1O)C)c1c([nH]nc1O)C
InChI:   InChI=1/C23H24N4O3/c1-13-4-6-16(7-5-13)12-30-18-10-8-17(9-11-18)21(19-14(2)24-26-22(19)28)20-15(3)25-27-23(20)29/h4-11,21H,12H2,1-3H3,(H2,24,26,28)(H2,25,27,29)

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Potential Energy
Epot(MMFF94)=119.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -4.51995  SlogP: 4.49486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627031  Sterimol/B1: 4.00345  Sterimol/B2: 4.28303  Sterimol/B3: 4.46432
  Sterimol/B4: 5.84438  Sterimol/L: 19.1926 
 
 Surface and Volume Properties
  Accessible surface: 665.242  Positive charged surface: 409.323  Negative charged surface: 255.919  Volume: 385.25
  Hydrophobic surface: 458.13  Hydrophilic surface: 207.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01909438
IBS-ZINC04956616


MMs01909437
IBS-ZINC04956616