MMsINC Database Search


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MMsINC code: MMs00915771

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

O=C1N(CCCC(=O)Nc2cc(ccc2)C(=O)C)C(=O)c2ncccc12

InChI:

InChI=1/C19H17N3O4/c1-12(23)13-5-2-6-14(11-13)21-16(24)8-4-10-22-18(25)15-7-3-9-20-17(15)19(22)26/h2-3,5-7,9,11H,4,8,10H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8957 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -3.2219	SlogP: 2.2991	Reactive groups: 0

Topological Properties
Globularity: 0.0399505	Sterimol/B1: 2.53343	Sterimol/B2: 3.97266	Sterimol/B3: 4.15345
Sterimol/B4: 7.42069	Sterimol/L: 18.1232

Surface and Volume Properties
Accessible surface: 621.6	Positive charged surface: 374.77	Negative charged surface: 246.831	Volume: 325.5
Hydrophobic surface: 433.743	Hydrophilic surface: 187.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.