MMsINC Database Search


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MMsINC code: MMs00076671

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O=C1N(CC(C1)C(=O)Nc1cc(ccc1)C(=O)C)c1ccccc1

InChI:

InChI=1/C19H18N2O3/c1-13(22)14-6-5-7-16(10-14)20-19(24)15-11-18(23)21(12-15)17-8-3-2-4-9-17/h2-10,15H,11-12H2,1H3,(H,20,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8728 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.57692	SlogP: 2.8808	Reactive groups: 0

Topological Properties
Globularity: 0.0523199	Sterimol/B1: 2.56022	Sterimol/B2: 3.22246	Sterimol/B3: 4.17663
Sterimol/B4: 6.97694	Sterimol/L: 17.441

Surface and Volume Properties
Accessible surface: 581.393	Positive charged surface: 335.746	Negative charged surface: 245.647	Volume: 309.375
Hydrophobic surface: 470.499	Hydrophilic surface: 110.894

Pharmacophoric Properties
Hydrogen bond donors: 1	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.