MMsINC Database Search


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MMsINC code: MMs02651717

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)N\N=C(\c1ccccc1)/c1ccncc1

InChI:

InChI=1/C20H17N3O2/c1-25-18-9-7-17(8-10-18)20(24)23-22-19(15-5-3-2-4-6-15)16-11-13-21-14-12-16/h2-14H,1H3,(H,23,24)/b22-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.215 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.39709	SlogP: 3.2726	Reactive groups: 0

Topological Properties
Globularity: 0.0198029	Sterimol/B1: 2.43139	Sterimol/B2: 3.43755	Sterimol/B3: 4.78959
Sterimol/B4: 5.86182	Sterimol/L: 18.175

Surface and Volume Properties
Accessible surface: 593.798	Positive charged surface: 373.896	Negative charged surface: 219.902	Volume: 322.625
Hydrophobic surface: 511.817	Hydrophilic surface: 81.981

Pharmacophoric Properties
Hydrogen bond donors: 1	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.