MMsINC Database Search


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MMsINC code: MMs03113395

Type: Neutral
Formula: C₁₉H₁₇N₃O₆

SMILES:

O=C1N(CCCC(OCC(=O)NC(=O)N)=O)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C19H17N3O6/c20-19(27)21-14(23)10-28-15(24)8-3-9-22-17(25)12-6-1-4-11-5-2-7-13(16(11)12)18(22)26/h1-2,4-7H,3,8-10H2,(H3,20,21,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.283 kcal/mol

Physical Properties
Molecular Weight: 383.36 g/mol	logS: -4.81156	SlogP: 0.9541	Reactive groups: 1

Topological Properties
Globularity: 0.0411964	Sterimol/B1: 2.4396	Sterimol/B2: 2.61388	Sterimol/B3: 4.54444
Sterimol/B4: 7.23998	Sterimol/L: 20.9986

Surface and Volume Properties
Accessible surface: 638.692	Positive charged surface: 380.868	Negative charged surface: 246.753	Volume: 332.875
Hydrophobic surface: 367.919	Hydrophilic surface: 270.773

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.