MMsINC Database Search


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MMsINC code: MMs01307356

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O=C1N(CC(O)Cn2c3c(c4c2cccc4)cccc3)C(=O)CC1

InChI:

InChI=1/C19H18N2O3/c22-13(12-21-18(23)9-10-19(21)24)11-20-16-7-3-1-5-14(16)15-6-2-4-8-17(15)20/h1-8,13,22H,9-12H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1684 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.5795	SlogP: 2.5708	Reactive groups: 0

Topological Properties
Globularity: 0.0917832	Sterimol/B1: 2.93372	Sterimol/B2: 3.01956	Sterimol/B3: 4.33779
Sterimol/B4: 8.89843	Sterimol/L: 14.1933

Surface and Volume Properties
Accessible surface: 552.317	Positive charged surface: 307.993	Negative charged surface: 233.467	Volume: 307.25
Hydrophobic surface: 459.539	Hydrophilic surface: 92.778

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.