MMsINC Database Search


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MMsINC code: MMs01025689

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NCCc1ccccc1

InChI:

InChI=1/C20H18N4O2/c25-18(21-12-10-15-6-2-1-3-7-15)14-24-19-16(8-4-11-22-19)23-13-5-9-17(23)20(24)26/h1-9,11,13H,10,12,14H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9183 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -2.97245	SlogP: 2.19137	Reactive groups: 0

Topological Properties
Globularity: 0.0646853	Sterimol/B1: 2.1611	Sterimol/B2: 5.13408	Sterimol/B3: 5.4344
Sterimol/B4: 5.71511	Sterimol/L: 17.645

Surface and Volume Properties
Accessible surface: 613.177	Positive charged surface: 359.639	Negative charged surface: 253.538	Volume: 329.625
Hydrophobic surface: 498.745	Hydrophilic surface: 114.432

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.