MMsINC Database Search


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MMsINC code: MMs01570618

Type: Neutral
Formula: C₁₉H₂₁N₃O₇

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(OCC(=O)C=1C(=O)N(C)C(=O)N(C)C=1N)=O

InChI:

InChI=1/C19H21N3O7/c1-21-17(20)16(18(25)22(2)19(21)26)12(23)10-29-15(24)8-6-11-5-7-13(27-3)14(9-11)28-4/h5-9H,10,20H2,1-4H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4218 kcal/mol

Physical Properties
Molecular Weight: 403.391 g/mol	logS: -3.37078	SlogP: 0.5234	Reactive groups: 1

Topological Properties
Globularity: 0.00498486	Sterimol/B1: 2.5309	Sterimol/B2: 2.78877	Sterimol/B3: 2.81281
Sterimol/B4: 6.79896	Sterimol/L: 20.7375

Surface and Volume Properties
Accessible surface: 675.539	Positive charged surface: 501.709	Negative charged surface: 173.831	Volume: 361.75
Hydrophobic surface: 479.44	Hydrophilic surface: 196.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.