MMsINC Database Search


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MMsINC code: MMs01981977

Type: Neutral
Formula: C₂₃H₁₈N₄O

SMILES:

O(Cc1ccccc1)c1ccc(N\C=C(/C#N)\c2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C23H18N4O/c24-14-18(23-26-21-8-4-5-9-22(21)27-23)15-25-19-10-12-20(13-11-19)28-16-17-6-2-1-3-7-17/h1-13,15,25H,16H2,(H,26,27)/b18-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.51 kcal/mol

Physical Properties
Molecular Weight: 366.424 g/mol	logS: -5.67857	SlogP: 5.38488	Reactive groups: 0

Topological Properties
Globularity: 0.0177661	Sterimol/B1: 3.61729	Sterimol/B2: 3.61751	Sterimol/B3: 4.27713
Sterimol/B4: 7.37617	Sterimol/L: 21.9045

Surface and Volume Properties
Accessible surface: 685.259	Positive charged surface: 361.536	Negative charged surface: 323.723	Volume: 363.75
Hydrophobic surface: 565.414	Hydrophilic surface: 119.845

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.