MMsINC Database Search


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MMsINC code: MMs00082135

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C(Nc1nc(ccc1)C)c1ccccc1NC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.13 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.69137	SlogP: 3.89462	Reactive groups: 0

Topological Properties
Globularity: 0.0200989	Sterimol/B1: 2.33184	Sterimol/B2: 2.3665	Sterimol/B3: 2.98225
Sterimol/B4: 10.63	Sterimol/L: 15.6951

Surface and Volume Properties
Accessible surface: 579.245	Positive charged surface: 329.275	Negative charged surface: 249.971	Volume: 322.5
Hydrophobic surface: 508.783	Hydrophilic surface: 70.462

Pharmacophoric Properties
Hydrogen bond donors: 2	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.