MMsINC Database Search


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MMsINC code: MMs00575863

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O=C1c2c(cccc2NC(=O)CNCCCO)C(=O)c2c1cccc2

InChI:

InChI=1/C19H18N2O4/c22-10-4-9-20-11-16(23)21-15-8-3-7-14-17(15)19(25)13-6-2-1-5-12(13)18(14)24/h1-3,5-8,20,22H,4,9-11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4064 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.85326	SlogP: 1.3725	Reactive groups: 0

Topological Properties
Globularity: 0.0102287	Sterimol/B1: 2.73185	Sterimol/B2: 3.07016	Sterimol/B3: 3.46051
Sterimol/B4: 8.02982	Sterimol/L: 19.7373

Surface and Volume Properties
Accessible surface: 602.452	Positive charged surface: 390.736	Negative charged surface: 211.716	Volume: 313
Hydrophobic surface: 433.38	Hydrophilic surface: 169.072

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.