MMsINC Database Search


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MMsINC code: MMs01796124

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O(C)c1cc2CCN3C(=CC(=NC3=O)NCCO)c2cc1OC

InChI:

InChI=1/C16H19N3O4/c1-22-13-7-10-3-5-19-12(11(10)8-14(13)23-2)9-15(17-4-6-20)18-16(19)21/h7-9,20H,3-6H2,1-2H3,(H,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.475 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -2.55062	SlogP: 1.01677	Reactive groups: 0

Topological Properties
Globularity: 0.0337097	Sterimol/B1: 2.75177	Sterimol/B2: 3.62698	Sterimol/B3: 5.65318
Sterimol/B4: 6.13244	Sterimol/L: 17.0909

Surface and Volume Properties
Accessible surface: 564.333	Positive charged surface: 447.429	Negative charged surface: 116.904	Volume: 293.625
Hydrophobic surface: 413.487	Hydrophilic surface: 150.846

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.