MMsINC Database Search


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MMsINC code: MMs01749529

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O=C1N(CC(C)C)C(=O)c2c1cc(cc2)C(=O)Nc1ncccc1

InChI:

InChI=1/C18H17N3O3/c1-11(2)10-21-17(23)13-7-6-12(9-14(13)18(21)24)16(22)20-15-5-3-4-8-19-15/h3-9,11H,10H2,1-2H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9449 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.68859	SlogP: 2.5859	Reactive groups: 0

Topological Properties
Globularity: 0.018794	Sterimol/B1: 2.43956	Sterimol/B2: 2.87682	Sterimol/B3: 4.03341
Sterimol/B4: 6.16527	Sterimol/L: 18.9117

Surface and Volume Properties
Accessible surface: 567.42	Positive charged surface: 350.572	Negative charged surface: 216.848	Volume: 304
Hydrophobic surface: 407.068	Hydrophilic surface: 160.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.