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IBS-ZINC01247292

 MMsINC code: MMs01763791
Type: Neutral
Formula: C22H22N4O4
SMILES:   O(C)c1ccc(cc1)CC(=O)NCC(=O)N\N=C/1\c2c(N(CC=C)C\1=O)cccc2
InChI:   InChI=1/C22H22N4O4/c1-3-12-26-18-7-5-4-6-17(18)21(22(26)29)25-24-20(28)14-23-19(27)13-15-8-10-16(30-2)11-9-15/h3-11H,1,12-14H2,2H3,(H,23,27)(H,24,28)/b25-21-

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Potential Energy
Epot(MMFF94)=126.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.442 g/mol  logS: -4.86254  SlogP: 1.40697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240352  Sterimol/B1: 2.28649  Sterimol/B2: 4.65374  Sterimol/B3: 4.96759
  Sterimol/B4: 6.91244  Sterimol/L: 22.7468 
 
 Surface and Volume Properties
  Accessible surface: 734.062  Positive charged surface: 470.496  Negative charged surface: 263.566  Volume: 388.375
  Hydrophobic surface: 523.735  Hydrophilic surface: 210.327
 
 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.