MMsINC Database Search


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MMsINC code: MMs00349116

Type: Neutral
Formula: C₂₁H₁₆N₄O

SMILES:

Oc1ccc(-n2cccc2\C=C(/C#N)\c2[nH]c3c(n2)cc(cc3)C)cc1

InChI:

InChI=1/C21H16N4O/c1-14-4-9-19-20(11-14)24-21(23-19)15(13-22)12-17-3-2-10-25(17)16-5-7-18(26)8-6-16/h2-12,26H,1H3,(H,23,24)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.181 kcal/mol

Physical Properties
Molecular Weight: 340.386 g/mol	logS: -4.69662	SlogP: 4.4318	Reactive groups: 0

Topological Properties
Globularity: 0.382743	Sterimol/B1: 3.48683	Sterimol/B2: 4.95851	Sterimol/B3: 6.79405
Sterimol/B4: 6.88785	Sterimol/L: 12.2726

Surface and Volume Properties
Accessible surface: 559.575	Positive charged surface: 324.187	Negative charged surface: 235.388	Volume: 330.375
Hydrophobic surface: 406.695	Hydrophilic surface: 152.88

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.