MMsINC Database Search


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MMsINC code: MMs00897462

Type: Neutral
Formula: C₂₂H₁₈N₄O₃

SMILES:

O=C1N(c2ccc(cc2)CC(=O)NCc2ncccc2)C(=O)Nc2c1cccc2

InChI:

InChI=1/C22H18N4O3/c27-20(24-14-16-5-3-4-12-23-16)13-15-8-10-17(11-9-15)26-21(28)18-6-1-2-7-19(18)25-22(26)29/h1-12H,13-14H2,(H,24,27)(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.446 kcal/mol

Physical Properties
Molecular Weight: 386.411 g/mol	logS: -4.52605	SlogP: 3.39917	Reactive groups: 0

Topological Properties
Globularity: 0.0308895	Sterimol/B1: 2.47234	Sterimol/B2: 3.62125	Sterimol/B3: 3.80311
Sterimol/B4: 6.81386	Sterimol/L: 22.323

Surface and Volume Properties
Accessible surface: 673.851	Positive charged surface: 412.879	Negative charged surface: 260.972	Volume: 359.75
Hydrophobic surface: 522.404	Hydrophilic surface: 151.447

Pharmacophoric Properties
Hydrogen bond donors: 2	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.