MMsINC Database Search


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MMsINC code: MMs00623934

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(CC)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1C(CC)C

InChI:

InChI=1/C19H22N2O4/c1-4-13(3)15-8-6-7-9-16(15)20-19(22)14-10-11-18(25-5-2)17(12-14)21(23)24/h6-13H,4-5H2,1-3H3,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.037 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -6.22882	SlogP: 4.7593	Reactive groups: 0

Topological Properties
Globularity: 0.036539	Sterimol/B1: 2.12362	Sterimol/B2: 2.6909	Sterimol/B3: 4.47755
Sterimol/B4: 9.12143	Sterimol/L: 16.5341

Surface and Volume Properties
Accessible surface: 605.156	Positive charged surface: 352.081	Negative charged surface: 253.075	Volume: 330.75
Hydrophobic surface: 438.406	Hydrophilic surface: 166.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.