MMsINC Database Search


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MMsINC code: MMs00598758

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

Oc1c(cc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1C(C)C)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.279 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -6.16497	SlogP: 4.7995	Reactive groups: 0

Topological Properties
Globularity: 0.0700355	Sterimol/B1: 2.51823	Sterimol/B2: 2.82371	Sterimol/B3: 4.80833
Sterimol/B4: 8.91572	Sterimol/L: 16.3072

Surface and Volume Properties
Accessible surface: 609.468	Positive charged surface: 347.272	Negative charged surface: 262.196	Volume: 329.5
Hydrophobic surface: 382.66	Hydrophilic surface: 226.808

Pharmacophoric Properties
Hydrogen bond donors: 2	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.