MMsINC Database Search


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MMsINC code: MMs01411480

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(C(=O)c1ccc(cc1)C(C)C)CC(=O)Nc1ccc(cc1)C(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.739 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -5.51952	SlogP: 2.7044	Reactive groups: 0

Topological Properties
Globularity: 0.0221949	Sterimol/B1: 2.24881	Sterimol/B2: 3.37395	Sterimol/B3: 4.92787
Sterimol/B4: 6.43293	Sterimol/L: 19.5961

Surface and Volume Properties
Accessible surface: 626.978	Positive charged surface: 386.114	Negative charged surface: 240.864	Volume: 326.75
Hydrophobic surface: 397.205	Hydrophilic surface: 229.773

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.