MMsINC Database Search


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MMsINC code: MMs02246972

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C)c1cc2n(cc(c2cc1)CCN(\C=C\C(=O)C)C(=O)C)C(=O)C

InChI:

InChI=1/C19H22N2O4/c1-13(22)7-9-20(14(2)23)10-8-16-12-21(15(3)24)19-11-17(25-4)5-6-18(16)19/h5-7,9,11-12H,8,10H2,1-4H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.058 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -2.73409	SlogP: 2.80367	Reactive groups: 1

Topological Properties
Globularity: 0.0351647	Sterimol/B1: 2.34706	Sterimol/B2: 2.48578	Sterimol/B3: 3.3112
Sterimol/B4: 10.4497	Sterimol/L: 13.676

Surface and Volume Properties
Accessible surface: 606.119	Positive charged surface: 364.154	Negative charged surface: 237.789	Volume: 334
Hydrophobic surface: 465.632	Hydrophilic surface: 140.487

Pharmacophoric Properties
Hydrogen bond donors: 0	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.