MMsINC Database Search


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MMsINC code: MMs00495667

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(C)c1ccc(cc1O)\C=N\NC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H19N3O3/c1-25-18-8-6-13(10-17(18)23)11-21-22-19(24)9-7-14-12-20-16-5-3-2-4-15(14)16/h2-6,8,10-12,20,23H,7,9H2,1H3,(H,22,24)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8367 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -3.45987	SlogP: 2.96497	Reactive groups: 0

Topological Properties
Globularity: 0.0452141	Sterimol/B1: 2.65792	Sterimol/B2: 2.9599	Sterimol/B3: 4.71069
Sterimol/B4: 5.29239	Sterimol/L: 20.8659

Surface and Volume Properties
Accessible surface: 635.728	Positive charged surface: 421.08	Negative charged surface: 210.339	Volume: 324.625
Hydrophobic surface: 449.432	Hydrophilic surface: 186.296

Pharmacophoric Properties
Hydrogen bond donors: 3	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.