MMsINC Database Search


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MMsINC code: MMs01504091

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1NC(=O)c1cc([N+](=O)[O-])c(cc1)C)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.338 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -6.37553	SlogP: 4.46162	Reactive groups: 0

Topological Properties
Globularity: 0.0422918	Sterimol/B1: 3.41848	Sterimol/B2: 3.86983	Sterimol/B3: 5.00807
Sterimol/B4: 6.8543	Sterimol/L: 16.0545

Surface and Volume Properties
Accessible surface: 604.353	Positive charged surface: 363.921	Negative charged surface: 240.433	Volume: 330.25
Hydrophobic surface: 446.037	Hydrophilic surface: 158.316

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.