MMsINC Database Search


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MMsINC code: MMs02143357

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(Cc1ccccc1)C(=O)NC1CC1NC(OCc1ccccc1)=O

InChI:

InChI=1/C19H20N2O4/c22-18(24-12-14-7-3-1-4-8-14)20-16-11-17(16)21-19(23)25-13-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,20,22)(H,21,23)/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3518 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.97573	SlogP: 3.5129	Reactive groups: 0

Topological Properties
Globularity: 0.0290296	Sterimol/B1: 2.83594	Sterimol/B2: 3.4189	Sterimol/B3: 4.55262
Sterimol/B4: 6.1527	Sterimol/L: 22.0347

Surface and Volume Properties
Accessible surface: 670.091	Positive charged surface: 406.733	Negative charged surface: 263.359	Volume: 332.25
Hydrophobic surface: 509.623	Hydrophilic surface: 160.468

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