MMsINC Database Search


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MMsINC code: MMs00804388

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(c1cc(ccc1)C(=O)N1CCC(CC1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H20N2O4/c1-14-9-11-20(12-10-14)19(22)15-3-2-4-18(13-15)25-17-7-5-16(6-8-17)21(23)24/h2-8,13-14H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.275 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -5.26733	SlogP: 4.2592	Reactive groups: 0

Topological Properties
Globularity: 0.123518	Sterimol/B1: 2.97323	Sterimol/B2: 3.13994	Sterimol/B3: 5.29762
Sterimol/B4: 7.82585	Sterimol/L: 16.5831

Surface and Volume Properties
Accessible surface: 587.462	Positive charged surface: 336.469	Negative charged surface: 250.993	Volume: 319.5
Hydrophobic surface: 451.552	Hydrophilic surface: 135.91

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.