MMsINC Database Search


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MMsINC code: MMs00700149

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(c1cc(ccc1)CN1CCNC(=O)C1CC(O)=O)c1ccccc1

InChI:

InChI=1/C19H20N2O4/c22-18(23)12-17-19(24)20-9-10-21(17)13-14-5-4-8-16(11-14)25-15-6-2-1-3-7-15/h1-8,11,17H,9-10,12-13H2,(H,20,24)(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.641 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.23821	SlogP: 2.5204	Reactive groups: 0

Topological Properties
Globularity: 0.0832264	Sterimol/B1: 2.62119	Sterimol/B2: 4.66679	Sterimol/B3: 4.6955
Sterimol/B4: 4.92111	Sterimol/L: 16.4365

Surface and Volume Properties
Accessible surface: 579.063	Positive charged surface: 368.857	Negative charged surface: 210.206	Volume: 320.75
Hydrophobic surface: 438.442	Hydrophilic surface: 140.621

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.