MMsINC Database Search


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MMsINC code: MMs00095463

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

Oc1ccc(cc1)C1NC(=O)NC(C)=C1C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C19H19N3O3/c1-11-4-3-5-14(10-11)21-18(24)16-12(2)20-19(25)22-17(16)13-6-8-15(23)9-7-13/h3-10,17,23H,1-2H3,(H,21,24)(H2,20,22,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3455 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.21779	SlogP: 3.06272	Reactive groups: 0

Topological Properties
Globularity: 0.180632	Sterimol/B1: 2.6171	Sterimol/B2: 5.2225	Sterimol/B3: 5.81607
Sterimol/B4: 6.63881	Sterimol/L: 14.5436

Surface and Volume Properties
Accessible surface: 575.99	Positive charged surface: 338.053	Negative charged surface: 237.937	Volume: 319.75
Hydrophobic surface: 404.323	Hydrophilic surface: 171.667

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.