MMsINC Database Search


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MMsINC code: MMs00607230

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O=C(Nc1ccc(cc1)C(=O)N(CC)CC)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H19N3O4/c1-3-20(4-2)18(23)14-5-9-15(10-6-14)19-17(22)13-7-11-16(12-8-13)21(24)25/h5-12H,3-4H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.954 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -4.83966	SlogP: 3.3291	Reactive groups: 0

Topological Properties
Globularity: 0.030549	Sterimol/B1: 2.4294	Sterimol/B2: 2.84342	Sterimol/B3: 4.1883
Sterimol/B4: 5.74175	Sterimol/L: 19.8432

Surface and Volume Properties
Accessible surface: 593.704	Positive charged surface: 316.314	Negative charged surface: 277.39	Volume: 319.625
Hydrophobic surface: 405.289	Hydrophilic surface: 188.415

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.