MMsINC Database Search


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MMsINC code: MMs00597118

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C)c1ccccc1NC(=O)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.086 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.54064	SlogP: 3.89462	Reactive groups: 0

Topological Properties
Globularity: 0.030761	Sterimol/B1: 2.79348	Sterimol/B2: 3.01987	Sterimol/B3: 4.51379
Sterimol/B4: 9.23367	Sterimol/L: 15.8626

Surface and Volume Properties
Accessible surface: 594.19	Positive charged surface: 360.426	Negative charged surface: 233.765	Volume: 319.875
Hydrophobic surface: 519.594	Hydrophilic surface: 74.596

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.