MMsINC Database Search


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MMsINC code: MMs02799318

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccc(nc1)NC(=O)C1CC1

InChI:

InChI=1/C17H17N3O3/c1-23-14-7-4-12(5-8-14)16(21)19-13-6-9-15(18-10-13)20-17(22)11-2-3-11/h4-11H,2-3H2,1H3,(H,19,21)(H,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0388 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -2.96932	SlogP: 2.691	Reactive groups: 0

Topological Properties
Globularity: 0.0137676	Sterimol/B1: 2.21449	Sterimol/B2: 2.78657	Sterimol/B3: 3.04684
Sterimol/B4: 5.55767	Sterimol/L: 20.4026

Surface and Volume Properties
Accessible surface: 586.735	Positive charged surface: 392.142	Negative charged surface: 194.592	Volume: 296.375
Hydrophobic surface: 435.073	Hydrophilic surface: 151.662

Pharmacophoric Properties
Hydrogen bond donors: 2	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.