MMsINC Database Search


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MMsINC code: MMs00815580

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O=C(\C=C(\N(CC)CC)/c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H20N2O3/c1-3-20(4-2)18(15-8-6-5-7-9-15)14-19(22)16-10-12-17(13-11-16)21(23)24/h5-14H,3-4H2,1-2H3/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.651 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -5.3716	SlogP: 4.1604	Reactive groups: 1

Topological Properties
Globularity: 0.10923	Sterimol/B1: 2.20581	Sterimol/B2: 2.30801	Sterimol/B3: 6.75396
Sterimol/B4: 8.38355	Sterimol/L: 16.4415

Surface and Volume Properties
Accessible surface: 567.95	Positive charged surface: 300.211	Negative charged surface: 267.739	Volume: 318.75
Hydrophobic surface: 429.134	Hydrophilic surface: 138.816

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.