MMsINC Database Search


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MMsINC code: MMs01465975

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O=C1N(CCCC)C(=O)c2c1cc(cc2)C(=O)Nc1ccccc1

InChI:

InChI=1/C19H18N2O3/c1-2-3-11-21-18(23)15-10-9-13(12-16(15)19(21)24)17(22)20-14-7-5-4-6-8-14/h4-10,12H,2-3,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1536 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.94892	SlogP: 3.335	Reactive groups: 0

Topological Properties
Globularity: 0.0223084	Sterimol/B1: 2.32176	Sterimol/B2: 3.33	Sterimol/B3: 4.50629
Sterimol/B4: 5.59528	Sterimol/L: 20.272

Surface and Volume Properties
Accessible surface: 588.966	Positive charged surface: 348.419	Negative charged surface: 240.547	Volume: 310.375
Hydrophobic surface: 449.786	Hydrophilic surface: 139.18

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.