MMsINC Database Search


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MMsINC code: MMs00080695

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(CC(=O)Nc1cc([N+](=O)[O-])c(cc1)C)c1ccccc1C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.572 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -6.08852	SlogP: 4.21822	Reactive groups: 0

Topological Properties
Globularity: 0.0372471	Sterimol/B1: 3.18836	Sterimol/B2: 3.36016	Sterimol/B3: 3.85375
Sterimol/B4: 6.82208	Sterimol/L: 17.4686

Surface and Volume Properties
Accessible surface: 599.258	Positive charged surface: 339.13	Negative charged surface: 260.128	Volume: 329
Hydrophobic surface: 437.602	Hydrophilic surface: 161.656

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.