MMsINC Database Search


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MMsINC code: MMs01696780

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O=C1N(CCC(=O)Nc2ccc(cc2)C(=O)C)C(=O)C2C1CC=CC2

InChI:

InChI=1/C19H20N2O4/c1-12(22)13-6-8-14(9-7-13)20-17(23)10-11-21-18(24)15-4-2-3-5-16(15)19(21)25/h2-3,6-9,15-16H,4-5,10-11H2,1H3,(H,20,23)/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6098 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -2.31535	SlogP: 2.169	Reactive groups: 0

Topological Properties
Globularity: 0.0393165	Sterimol/B1: 3.30928	Sterimol/B2: 3.69914	Sterimol/B3: 4.25319
Sterimol/B4: 4.67424	Sterimol/L: 19.2109

Surface and Volume Properties
Accessible surface: 597.351	Positive charged surface: 363.688	Negative charged surface: 233.662	Volume: 317.75
Hydrophobic surface: 414.052	Hydrophilic surface: 183.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.