MMsINC Database Search


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MMsINC code: MMs02064521

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1ccccc1C(=O)Nc1cc2CC(=O)N3CCCc(c1)c23

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.253 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.07086	SlogP: 2.78274	Reactive groups: 0

Topological Properties
Globularity: 0.0315397	Sterimol/B1: 2.42497	Sterimol/B2: 2.45276	Sterimol/B3: 4.24932
Sterimol/B4: 7.3275	Sterimol/L: 16.5038

Surface and Volume Properties
Accessible surface: 563.942	Positive charged surface: 397.899	Negative charged surface: 166.042	Volume: 303.5
Hydrophobic surface: 480.463	Hydrophilic surface: 83.479

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.