MMsINC Database Search


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MMsINC code: MMs00919222

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O=C1N(CCc2ccccc2)C(=O)Nc2c1ccc(c2)C(=O)NC(C)C

InChI:

InChI=1/C20H21N3O3/c1-13(2)21-18(24)15-8-9-16-17(12-15)22-20(26)23(19(16)25)11-10-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,21,24)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7888 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.46183	SlogP: 3.05517	Reactive groups: 0

Topological Properties
Globularity: 0.0172302	Sterimol/B1: 2.22683	Sterimol/B2: 4.03615	Sterimol/B3: 4.24112
Sterimol/B4: 4.62149	Sterimol/L: 20.8042

Surface and Volume Properties
Accessible surface: 638.118	Positive charged surface: 382.583	Negative charged surface: 255.536	Volume: 337
Hydrophobic surface: 467.153	Hydrophilic surface: 170.965

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.