MMsINC Database Search


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MMsINC code: MMs00429066

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C1N(C)C(=O)N(c2c1cccc2)CC(=O)NCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6687 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -3.72786	SlogP: 2.05747	Reactive groups: 0

Topological Properties
Globularity: 0.0638542	Sterimol/B1: 2.02615	Sterimol/B2: 2.85133	Sterimol/B3: 4.33115
Sterimol/B4: 8.7444	Sterimol/L: 16.913

Surface and Volume Properties
Accessible surface: 597.035	Positive charged surface: 378.297	Negative charged surface: 218.738	Volume: 323
Hydrophobic surface: 488.674	Hydrophilic surface: 108.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.