MMsINC Database Search


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MMsINC code: MMs00591168

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(CC(=O)Nc1cc([N+](=O)[O-])ccc1C)c1cc(C)c(cc1)C(C)C

InChI:

InChI=1/C19H22N2O4/c1-12(2)17-8-7-16(9-14(17)4)25-11-19(22)20-18-10-15(21(23)24)6-5-13(18)3/h5-10,12H,11H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.58 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -6.36067	SlogP: 4.35254	Reactive groups: 0

Topological Properties
Globularity: 0.0255899	Sterimol/B1: 2.02144	Sterimol/B2: 2.9141	Sterimol/B3: 4.02522
Sterimol/B4: 8.15378	Sterimol/L: 18.2398

Surface and Volume Properties
Accessible surface: 622.45	Positive charged surface: 350.11	Negative charged surface: 272.34	Volume: 330.125
Hydrophobic surface: 456.746	Hydrophilic surface: 165.704

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.