MMsINC Database Search


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MMsINC code: MMs01558910

Type: Neutral
Formula: C₂₂H₁₆N₄O

SMILES:

Oc1ccc(cc1)-c1[nH]nc(c1-c1[nH]c2c(n1)cccc2)-c1ccccc1

InChI:

InChI=1/C22H16N4O/c27-16-12-10-15(11-13-16)21-19(20(25-26-21)14-6-2-1-3-7-14)22-23-17-8-4-5-9-18(17)24-22/h1-13,27H,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0493 kcal/mol

Physical Properties
Molecular Weight: 352.397 g/mol	logS: -7.35469	SlogP: 4.9926	Reactive groups: 0

Topological Properties
Globularity: 0.0532494	Sterimol/B1: 3.07725	Sterimol/B2: 3.10753	Sterimol/B3: 4.29592
Sterimol/B4: 8.25159	Sterimol/L: 16.0764

Surface and Volume Properties
Accessible surface: 588.209	Positive charged surface: 334.706	Negative charged surface: 253.503	Volume: 335.75
Hydrophobic surface: 467.315	Hydrophilic surface: 120.894

Pharmacophoric Properties
Hydrogen bond donors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.