MMsINC Database Search


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MMsINC code: MMs01247096

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(C(C(=O)Nc1ccc(cc1)C)C)C(=O)CNC(=O)c1ccccc1

InChI:

InChI=1/C19H20N2O4/c1-13-8-10-16(11-9-13)21-18(23)14(2)25-17(22)12-20-19(24)15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,20,24)(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7178 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -4.73674	SlogP: 2.29522	Reactive groups: 1

Topological Properties
Globularity: 0.0331504	Sterimol/B1: 2.54376	Sterimol/B2: 3.03488	Sterimol/B3: 4.9108
Sterimol/B4: 5.14096	Sterimol/L: 21.6357

Surface and Volume Properties
Accessible surface: 641.311	Positive charged surface: 373.51	Negative charged surface: 267.801	Volume: 329.375
Hydrophobic surface: 502.524	Hydrophilic surface: 138.787

Pharmacophoric Properties
Hydrogen bond donors: 2	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.