MMsINC Database Search


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MMsINC code: MMs00354806

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O1CCN(CC1)c1c2c3c(cc1)C(=O)N(CCCO)C(=O)c3ccc2

InChI:

InChI=1/C19H20N2O4/c22-10-2-7-21-18(23)14-4-1-3-13-16(20-8-11-25-12-9-20)6-5-15(17(13)14)19(21)24/h1,3-6,22H,2,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.693 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -4.03073	SlogP: 1.6548	Reactive groups: 0

Topological Properties
Globularity: 0.0569648	Sterimol/B1: 2.49449	Sterimol/B2: 3.58247	Sterimol/B3: 3.74394
Sterimol/B4: 7.46142	Sterimol/L: 17.3126

Surface and Volume Properties
Accessible surface: 569.666	Positive charged surface: 406.137	Negative charged surface: 153.534	Volume: 317.5
Hydrophobic surface: 431.351	Hydrophilic surface: 138.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.