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MMsINC code: MMs00420094

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

o1cccc1C(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)C#N

InChI:

InChI=1/C18H17N3O3/c19-12-13-3-5-15(6-4-13)20-17(22)14-7-9-21(10-8-14)18(23)16-2-1-11-24-16/h1-6,11,14H,7-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1422 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.83281	SlogP: 2.64218	Reactive groups: 0

Topological Properties
Globularity: 0.0454035	Sterimol/B1: 2.66261	Sterimol/B2: 2.94078	Sterimol/B3: 3.94925
Sterimol/B4: 5.90778	Sterimol/L: 19.3781

Surface and Volume Properties
Accessible surface: 578.556	Positive charged surface: 342.038	Negative charged surface: 236.518	Volume: 304.625
Hydrophobic surface: 431.541	Hydrophilic surface: 147.015

Pharmacophoric Properties
Hydrogen bond donors: 1	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.