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NCID-ZINC01647478

 MMsINC code: MMs02287958
Type: Neutral
Formula: C23H20N4O3
SMILES:   O(C)c1ccc(cc1)/C(=N\N=C\1/Nc2c(N/1Cc1ccccc1)cccc2)/C(O)=O
InChI:   InChI=1/C23H20N4O3/c1-30-18-13-11-17(12-14-18)21(22(28)29)25-26-23-24-19-9-5-6-10-20(19)27(23)15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,24,26)(H,28,29)/b25-21-

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Potential Energy
Epot(MMFF94)=137.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.438 g/mol  logS: -5.71539  SlogP: 4.2386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557767  Sterimol/B1: 3.74121  Sterimol/B2: 3.81772  Sterimol/B3: 6.03779
  Sterimol/B4: 6.088  Sterimol/L: 18.3674 
 
 Surface and Volume Properties
  Accessible surface: 674.233  Positive charged surface: 416.724  Negative charged surface: 257.509  Volume: 381.625
  Hydrophobic surface: 545.878  Hydrophilic surface: 128.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02287959
NCID-ZINC01647478