MMsINC Database Search


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MMsINC code: MMs01457847

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C1N(CC(=O)Nc2ccccc2)C(=O)NC1(CC)c1ccccc1

InChI:

InChI=1/C19H19N3O3/c1-2-19(14-9-5-3-6-10-14)17(24)22(18(25)21-19)13-16(23)20-15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,20,23)(H,21,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9555 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.3278	SlogP: 2.7939	Reactive groups: 0

Topological Properties
Globularity: 0.0928736	Sterimol/B1: 1.969	Sterimol/B2: 3.47542	Sterimol/B3: 4.35603
Sterimol/B4: 8.97799	Sterimol/L: 14.7059

Surface and Volume Properties
Accessible surface: 576.31	Positive charged surface: 332.828	Negative charged surface: 243.482	Volume: 318.125
Hydrophobic surface: 443.13	Hydrophilic surface: 133.18

Pharmacophoric Properties
Hydrogen bond donors: 2	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.