MMsINC Database Search


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MMsINC code: MMs03703830

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O=C1N(C=CC=C1)C(C(=O)c1ccccc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C20H17N3O3/c24-17-11-5-7-13-23(17)18(19(25)15-8-2-1-3-9-15)20(26)22-14-16-10-4-6-12-21-16/h1-13,18H,14H2,(H,22,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.067 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -3.51885	SlogP: 2.1278	Reactive groups: 0

Topological Properties
Globularity: 0.116654	Sterimol/B1: 2.46352	Sterimol/B2: 3.2404	Sterimol/B3: 4.38087
Sterimol/B4: 8.99095	Sterimol/L: 15.0095

Surface and Volume Properties
Accessible surface: 607.595	Positive charged surface: 346.054	Negative charged surface: 261.541	Volume: 328.125
Hydrophobic surface: 518.023	Hydrophilic surface: 89.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.