MMsINC Database Search


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MMsINC code: MMs00745971

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(CCCCOc1ccc([N+](=O)[O-])cc1)c1c2ncccc2ccc1

InChI:

InChI=1/C19H18N2O4/c22-21(23)16-8-10-17(11-9-16)24-13-1-2-14-25-18-7-3-5-15-6-4-12-20-19(15)18/h3-12H,1-2,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.301 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -5.06229	SlogP: 4.381	Reactive groups: 0

Topological Properties
Globularity: 0.00511333	Sterimol/B1: 2.3746	Sterimol/B2: 2.3769	Sterimol/B3: 2.55923
Sterimol/B4: 7.43802	Sterimol/L: 21.2237

Surface and Volume Properties
Accessible surface: 618.947	Positive charged surface: 356.2	Negative charged surface: 257.212	Volume: 317.75
Hydrophobic surface: 507.693	Hydrophilic surface: 111.254

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.