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IBS-ZINC02289023

 MMsINC code: MMs01824550
Type: Neutral
Formula: C22H20N4O3
SMILES:   Oc1ccccc1C(=O)N\N=C\1/C(Cc2n(ncc2C/1=O)-c1ccccc1)(C)C
InChI:   InChI=1/C22H20N4O3/c1-22(2)12-17-16(13-23-26(17)14-8-4-3-5-9-14)19(28)20(22)24-25-21(29)15-10-6-7-11-18(15)27/h3-11,13,27H,12H2,1-2H3,(H,25,29)/b24-20-

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Potential Energy
Epot(MMFF94)=181.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -4.58251  SlogP: 3.12887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742932  Sterimol/B1: 3.63128  Sterimol/B2: 3.77529  Sterimol/B3: 4.48101
  Sterimol/B4: 6.67376  Sterimol/L: 18.6041 
 
 Surface and Volume Properties
  Accessible surface: 635.328  Positive charged surface: 353.146  Negative charged surface: 282.181  Volume: 362.625
  Hydrophobic surface: 459.164  Hydrophilic surface: 176.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.